mspire-lipidomics 0.1.4

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  1. data/.document +5 -0
  2. data/.rspec +1 -0
  3. data/LICENSE +21 -0
  4. data/README.rdoc +18 -0
  5. data/Rakefile +45 -0
  6. data/VERSION +1 -0
  7. data/bin/lipidomic-search.rb +199 -0
  8. data/lib/mspire/lipid/ion/fragment.rb +68 -0
  9. data/lib/mspire/lipid/ion.rb +57 -0
  10. data/lib/mspire/lipid/modification.rb +125 -0
  11. data/lib/mspire/lipid/search/bin.rb +79 -0
  12. data/lib/mspire/lipid/search/db_isobar_group.rb +20 -0
  13. data/lib/mspire/lipid/search/hit.rb +79 -0
  14. data/lib/mspire/lipid/search/probability_distribution.rb +50 -0
  15. data/lib/mspire/lipid/search/query.rb +23 -0
  16. data/lib/mspire/lipid/search.rb +205 -0
  17. data/lib/mspire/lipid.rb +19 -0
  18. data/lib/mspire/lipid_maps.rb +87 -0
  19. data/mspire-lipidomics.gemspec +85 -0
  20. data/scratch/OBConversion_methods.txt +47 -0
  21. data/scratch/atom_methods.txt +145 -0
  22. data/scratch/bond_methods.txt +867 -0
  23. data/scratch/mol_methods.txt +183 -0
  24. data/scratch/split_molecules.rb +93 -0
  25. data/script/find_nearest_lipid.rb +114 -0
  26. data/spec/mspire/lipid/ion_spec.rb +83 -0
  27. data/spec/mspire/lipid/modification_spec.rb +41 -0
  28. data/spec/mspire/lipid/search_spec.rb +79 -0
  29. data/spec/mspire/lipid_maps_spec.rb +64 -0
  30. data/spec/mspire/lipid_spec.rb +16 -0
  31. data/spec/spec_helper.rb +13 -0
  32. data/spec/testfiles/lipidmaps_download.tsv +11 -0
  33. data/spec/testfiles/lipidmaps_programmatic_short.tsv +32 -0
  34. data/spec/testfiles/lipidmaps_sd_download.tsv +11 -0
  35. metadata +162 -0
data/spec/testfiles/lipidmaps_download.tsv ADDED
@@ -0,0 +1,11 @@
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+ LM_ID SYSTEMATIC_NAME SYNONYMS CATEGORY MAIN_CLASS EXACT_MASS FORMULA PUBCHEM_SID INCHI_KEY LIPID_MAPS_CMPD_URL PUBCHEM_SUBSTANCE_URL COMMON_NAME KEGG_ID CHEBI_ID SUB_CLASS HMDBID LIPIDBANK_ID LIPIDAT_ID METABOLOMICS_ID CLASS_LEVEL4
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+ LMFA00000001 2-methoxy-12-methyloctadec-17-en-5-ynoyl anhydride Acetylenic acids Fatty Acyls [FA] Other Fatty Acyls [FA00] 626.491002 C40H66O5 74380251 VOGBKCAANIAXCI-UHFFFAOYSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000001 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380251
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+ LMFA00000002 N-(3S-hydroxydecanoyl)-L-serine Fatty Acyls [FA] Other Fatty Acyls [FA00] 275.173247 C13H25NO5 74380252 NDDJIMSGSZNACM-QWRGUYRKSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000002 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380252 Serratamic acid
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+ LMFA00000003 N-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine Fatty Acyls [FA] Other Fatty Acyls [FA00] 638.559742 C38H74N2O5 74380253 GSCCUVDKVJUMTG-HTIIIDOHSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000003 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380253
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+ LMFA00000004 N-(9Z,12Z,15Z-octadecatrienoyl)-glutamine Fatty Acyls [FA] Other Fatty Acyls [FA00] 406.283131 C23H38N2O4 74380254 FEFAAEYMDHYUFL-IWFQAGGASA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000004 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380254 N-linolenoyl-glutamine
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+ LMFA00000005 N-(3-(15-methyl-hexadecanoyloxy)-13-methyl-tetradecanoyl)-L-serine Fatty Acyls [FA] Other Fatty Acyls [FA00] 625.528108 C37H71NO6 74380255 WTGXHHUORCSXNB-DNKZHYAASA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000005 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380255
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+ LMFA00000006 2-((2S)-6-amino-2-(3-hydroxy-14-methylpentadecanamido)hexanoyloxy)ethyl 2-hydroxy-13-methyltetradecanoate Fatty Acyls [FA] Other Fatty Acyls [FA00] 684.565213 C39H76N2O7 74380256 RAKAWZJMWJKWRH-UHFFFAOYSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000006 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380256 Lysine-containing siolipin
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+ LMFA00000007 N-hydroxydecanamide Decanohydroxamic acid; caprinohydroxamic acid; n-Decanohydroxamic acid Fatty Acyls [FA] Other Fatty Acyls [FA00] 187.157216 C10H21NO2 85291220 QZXOLBPUAUOQFB-UHFFFAOYSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000007 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85291220 n-decanohydroxamic acid C12889 32350
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+ LMFA00000008 (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid (9S,10S)-10-hydroxy-9-(phosphonooxy)stearic acid Fatty Acyls [FA] Other Fatty Acyls [FA00] 396.227658 C18H37O7P 85291221 UELBXEKQONEDKM-IRXDYDNUSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000008 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85291221 (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid C15989 49253
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+ LMFA00000009 6-(6-aminohexanamido)hexanoic acid Fatty Acyls [FA] Other Fatty Acyls [FA00] 244.178671 C12H24N2O3 85291222 IWENLYKHSZCPRD-UHFFFAOYSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000009 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85291222 N-(6-aminohexanoyl)-6-aminohexanoic acid C01255 49255
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+ LMFA00000014 2-aminoethyl-5Z,8Z,11Z,14Z-eicosatetraenoate Fatty Acyls [FA] Other Fatty Acyls [FA00] 347.282416 C22H37NO2 123060035 DLHLOYYQQGSXCC-DOFZRALJSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000014 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=123060035 Virodhamine [pretend subclass]
data/spec/testfiles/lipidmaps_programmatic_short.tsv ADDED
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+ LM_ID COMMON_NAME SYSTEMATIC_NAME FORMULA MASS CATEGORY MAIN_CLASS SUB_CLASS
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+ LMFA00000007 n-decanohydroxamic acid N-hydroxydecanamide C10H21NO2 187.16 Fatty Acyls [FA] Other Fatty Acyls [FA00]
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+ LMFA00000008 (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid C18H37O7P 396.23 Fatty Acyls [FA] Other Fatty Acyls [FA00]
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+ LMFA00000009 N-(6-aminohexanoyl)-6-aminohexanoic acid 6-(6-aminohexanamido)hexanoic acid C12H24N2O3 244.18 Fatty Acyls [FA] Other Fatty Acyls [FA00]
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+ LMFA00000014 Virodhamine 2-aminoethyl-5Z,8Z,11Z,14Z-eicosatetraenoate C22H37NO2 347.28 Fatty Acyls [FA] Other Fatty Acyls [FA00]
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+ MGL02010062 DG(16:0/20:3(8Z,11Z,14Z)/0:0)[iso2] 1-hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol C39H70O5 618.52 Glycerolipids [GL] Diradylglycerols [GL02] Diacylglycerols [GL0201]
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+ LMGL02010063 DG(18:2(9Z,12Z)/18:2(9Z,12Z)/0:0) 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycerol C39H68O5 616.51 Glycerolipids [GL] Diradylglycerols [GL02] Diacylglycerols [GL0201]
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+ LMGL02010064 DG(18:1(9Z)/18:3(9Z,12Z,15Z)/0:0)[iso2] 1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol C39H68O5 616.51 Glycerolipids [GL] Diradylglycerols [GL02] Diacylglycerols [GL0201]
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+ LMGL02010065 DG(18:0/19:0/0:0)[iso2] 1-octadecanoyl-2-nonadecanoyl-sn-glycerol C40H78O5 638.58 Glycerolipids [GL] Diradylglycerols [GL02] Diacylglycerols [GL0201]
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+ MGP01011596 PC(18:1(9Z)/13:0) 1-(9Z-octadecenoyl)-2-tridecanoyl-glycero-3-phosphocholine C39H76NO8P 717.53 Glycerophospholipids [GP] Glycerophosphocholines [GP01] Diacylglycerophosphocholines [GP0101]
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+ LMGP01011597 PC(18:1(9Z)/14:1(9Z)) 1-(9Z-octadecenoyl)-2-(9Z-tetradecenoyl)-glycero-3-phosphocholine C40H76NO8P 729.53 Glycerophospholipids [GP] Glycerophosphocholines [GP01] Diacylglycerophosphocholines [GP0101]
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+ LMGP01011598 PC(18:1(9Z)/15:0) 1-(9Z-octadecenoyl)-2-pentadecanoyl-glycero-3-phosphocholine C41H80NO8P 745.56 Glycerophospholipids [GP] Glycerophosphocholines [GP01] Diacylglycerophosphocholines [GP0101]
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+ LMGP01011599 PC(18:1(9Z)/15:1(9Z)) 1-(9Z-octadecenoyl)-2-(9Z-pentadecenoyl)-glycero-3-phosphocholine C41H78NO8P 743.55 Glycerophospholipids [GP] Glycerophosphocholines [GP01] Diacylglycerophosphocholines [GP0101]
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+ LMGP01011600 PC(18:1(9Z)/17:0) 1-(9Z-octadecenoyl)-2-heptadecanoyl-glycero-3-phosphocholine C43H84NO8P 773.59 Glycerophospholipids [GP] Glycerophosphocholines [GP01] Diacylglycerophosphocholines [GP0101]
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+ MSP0502AN07 - Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C78H141NO33 1619.94 Sphingolipids [SP] Neutral glycosphingolipids [SP05] GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
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+ LMSP0502AN08 - Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C80H145NO33 1647.97 Sphingolipids [SP] Neutral glycosphingolipids [SP05] GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
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+ LMSP0502AO00 - Galbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer - - Sphingolipids [SP] Neutral glycosphingolipids [SP05] GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
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+ LMSP0502AO01 - Galbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) C58H107NO23 1185.72 Sphingolipids [SP] Neutral glycosphingolipids [SP05] GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
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+ MST02020021 Dehydroepiandrosterone 3beta-hydroxyandrost-5-en-17-one C19H28O2 288.21 Sterol Lipids [ST] Steroids [ST02] C19 steroids (androgens) and derivatives [ST0202]
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+ LMST02020023 Epiandrosterone 3beta-hydroxy-androstan-17-one C19H30O2 290.22 Sterol Lipids [ST] Steroids [ST02] C19 steroids (androgens) and derivatives [ST0202]
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+ LMST02020025 Fluoxymesterone 9alpha-fluoro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one C20H29FO3 336.21 Sterol Lipids [ST] Steroids [ST02] C19 steroids (androgens) and derivatives [ST0202]
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+ LMST02020026 Formyldienolone 11alpha,17beta-dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carboxaldehyde C21H28O4 344.20 Sterol Lipids [ST] Steroids [ST02] C19 steroids (androgens) and derivatives [ST0202]
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+ LMST02020027 Mestanolone 17beta-hydroxy-17-methyl-androstan-3-one C20H32O2 304.24 Sterol Lipids [ST] Steroids [ST02] C19 steroids (androgens) and derivatives [ST0202]
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+ MPR03010008 Decaprenol 3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38-decaen-1-ol C50H82O 698.64 Prenol Lipids [PR] Polyprenols [PR03] Bactoprenols [PR0301]
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+ LMPR03020001 undecaprenyl phosphate 3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E,42-undecaen-1-yl phosphate C55H91O4P 846.67 Prenol Lipids [PR] Polyprenols [PR03] Bactoprenol monophosphates [PR0302]
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+ LMPR03020002 Undecaprenyl phosphate mannose Alpha-mannosyl-undecaprenyl phosphate C61H101O9P 1008.72 Prenol Lipids [PR] Polyprenols [PR03] Bactoprenol monophosphates [PR0302]
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+ LMPR03020004 Dodecaprenyl phosphate-galacturonic acid - C66H107O10P 1090.76 Prenol Lipids [PR] Polyprenols [PR03] Bactoprenol monophosphates [PR0302]
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+ MPK12050384 Irisolidone 5,7-Dihydroxy-6,4'-dimethoxyisoflavone C17H14O6 314.08 Polyketides [PK] Flavonoids [PK12] Isoflavonoids [PK1205]
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+ LMPK12050385 Tectorigenin 5,7,4'-Trihydroxy-6-methoxyisoflavone C16H12O6 300.06 Polyketides [PK] Flavonoids [PK12] Isoflavonoids [PK1205]
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+ LMPK12050386 6-Hydroxygenistein - C15H10O6 286.05 Polyketides [PK] Flavonoids [PK12] Isoflavonoids [PK1205]
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+ LMPK12050387 Irisolone 4'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone C17H12O6 312.06 Polyketides [PK] Flavonoids [PK12] Isoflavonoids [PK1205]
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+ LMPK12050388 7-O-Methyltectorigenin 5,4'-Dihydroxy-6,7-dimethoxyisoflavone C17H14O6 314.08 Polyketides [PK] Flavonoids [PK12] Isoflavonoids [PK1205]
data/spec/testfiles/lipidmaps_sd_download.tsv ADDED
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+ LM_ID SYSTEMATIC_NAME SYNONYMS CATEGORY MAIN_CLASS EXACT_MASS FORMULA PUBCHEM_SID INCHI_KEY LIPID_MAPS_CMPD_URL PUBCHEM_SUBSTANCE_URL COMMON_NAME KEGG_ID CHEBI_ID SUB_CLASS HMDBID LIPIDBANK_ID LIPIDAT_ID METABOLOMICS_ID CLASS_LEVEL4 StructureDataString
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+ LMFA00000001 2-methoxy-12-methyloctadec-17-en-5-ynoyl anhydride Acetylenic acids Fatty Acyls [FA] Other Fatty Acyls [FA00] 626.491002 C40H66O5 74380251 VOGBKCAANIAXCI-UHFFFAOYSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000001 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380251 LMFA00000001| LIPDMAPS01251212252D|| 45 44 0 0 0 0 0 0 0 0999 V2000| 16.4440 9.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 17.6562 7.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 16.4440 9.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 15.7757 8.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.1072 9.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.4385 8.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.7699 9.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.1013 9.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.4326 9.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.7642 9.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.0955 9.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.4269 9.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.7583 9.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.0896 9.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.4210 9.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.7524 9.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.0839 9.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.4152 9.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.7466 9.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.0780 9.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.0896 8.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 16.3707 6.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 16.3584 5.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 15.7088 6.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.0340 6.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.3717 6.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.6970 6.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.0223 5.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.3475 5.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.6852 5.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.0105 5.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.3482 5.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.6735 5.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.0111 5.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.3364 5.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.6741 5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.9994 5.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.3370 5.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.6623 5.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.0000 5.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.0235 6.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.7757 7.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 15.1086 7.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.7212 7.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 16.3945 7.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 2 1 1 0 0 0 0| 1 3 2 0 0 0 0| 1 4 1 0 0 0 0| 4 5 1 0 0 0 0| 5 6 1 0 0 0 0| 6 7 1 0 0 0 0| 7 8 3 0 0 0 0| 8 9 1 0 0 0 0| 9 10 1 0 0 0 0| 10 11 1 0 0 0 0| 11 12 1 0 0 0 0| 12 13 1 0 0 0 0| 13 14 1 0 0 0 0| 14 15 1 0 0 0 0| 15 16 1 0 0 0 0| 16 17 1 0 0 0 0| 17 18 1 0 0 0 0| 18 19 1 0 0 0 0| 19 20 2 0 0 0 0| 14 21 1 0 0 0 0| 22 23 2 0 0 0 0| 22 24 1 0 0 0 0| 24 25 1 0 0 0 0| 25 26 1 0 0 0 0| 26 27 1 0 0 0 0| 27 28 3 0 0 0 0| 28 29 1 0 0 0 0| 29 30 1 0 0 0 0| 30 31 1 0 0 0 0| 31 32 1 0 0 0 0| 32 33 1 0 0 0 0| 33 34 1 0 0 0 0| 34 35 1 0 0 0 0| 35 36 1 0 0 0 0| 36 37 1 0 0 0 0| 37 38 1 0 0 0 0| 38 39 1 0 0 0 0| 39 40 2 0 0 0 0| 34 41 1 0 0 0 0| 2 22 1 0 0 0 0| 4 42 1 0 0 0 0| 42 43 1 0 0 0 0| 24 44 1 0 0 0 0| 44 45 1 0 0 0 0|M STY 2 1 SUP 2 SUP|M SAL 1 2 42 43|M SBL 1 1 41|M SMT 1 OCH3|M SAL 2 2 44 45|M SBL 2 1 43|M SMT 2 OCH3|M END
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+ LMFA00000002 N-(3S-hydroxydecanoyl)-L-serine Fatty Acyls [FA] Other Fatty Acyls [FA00] 275.173247 C13H25NO5 74380252 NDDJIMSGSZNACM-QWRGUYRKSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000002 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380252 Serratamic acid LMFA00000002| LIPDMAPS01251212252D|| 20 19 0 0 0 0 0 0 0 0999 V2000| 14.0520 6.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.4680 6.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.7930 6.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 12.5510 7.0073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 11.7588 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.7588 5.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 13.1258 5.9088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0| 11.0078 6.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.2568 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.5059 6.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.7549 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.0039 6.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.2530 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.5020 6.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.7510 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.0000 6.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.2568 5.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 14.0737 5.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.7163 6.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 13.9014 5.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 2 1 1 0 0 0 0| 1 3 1 0 0 0 0| 2 4 1 0 0 0 0| 4 5 1 0 0 0 0| 5 6 2 0 0 0 0| 2 7 1 6 0 0 0| 5 8 1 0 0 0 0| 8 9 1 0 0 0 0| 9 10 1 0 0 0 0| 10 11 1 0 0 0 0| 11 12 1 0 0 0 0| 12 13 1 0 0 0 0| 13 14 1 0 0 0 0| 14 15 1 0 0 0 0| 15 16 1 0 0 0 0| 9 17 1 1 0 0 0| 2 18 1 1 0 0 0| 18 19 2 0 0 0 0| 18 20 1 0 0 0 0|M STY 1 1 SUP|M SAL 1 3 18 19 20|M SBL 1 1 17|M SMT 1 COOH|M END
4
+ LMFA00000003 N-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine Fatty Acyls [FA] Other Fatty Acyls [FA00] 638.559742 C38H74N2O5 74380253 GSCCUVDKVJUMTG-HTIIIDOHSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000003 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380253 LMFA00000003| LIPDMAPS01251212252D|| 46 45 0 0 0 0 0 0 0 0999 V2000| 20.8486 7.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 20.2749 7.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 21.5765 7.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 22.2883 7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 23.0162 7.0409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 19.3741 7.5649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 18.5957 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 18.5957 6.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 17.8951 7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 17.1945 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 16.4937 7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.7931 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.0924 7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.3918 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.6911 7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.9904 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.2898 7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.5891 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.8884 7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.1878 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.4871 7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.7865 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.0858 7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.3851 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.9387 6.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0| 17.1945 6.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 16.5223 6.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 16.5223 5.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 15.8879 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.1102 5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.3325 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.5548 5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.7771 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.9993 5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.2217 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.4440 5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.6662 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.8886 5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.1108 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.3331 5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.5555 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.7777 5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.0000 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 20.8698 6.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 21.5012 6.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 20.7007 5.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 2 1 1 0 0 0 0| 1 3 1 0 0 0 0| 3 4 1 0 0 0 0| 4 5 1 0 0 0 0| 2 6 1 0 0 0 0| 6 7 1 0 0 0 0| 7 8 2 0 0 0 0| 7 9 1 0 0 0 0| 9 10 1 0 0 0 0| 10 11 1 0 0 0 0| 11 12 1 0 0 0 0| 12 13 1 0 0 0 0| 13 14 1 0 0 0 0| 14 15 1 0 0 0 0| 15 16 1 0 0 0 0| 16 17 1 0 0 0 0| 17 18 1 0 0 0 0| 18 19 1 0 0 0 0| 19 20 1 0 0 0 0| 20 21 1 0 0 0 0| 21 22 1 0 0 0 0| 22 23 1 0 0 0 0| 23 24 1 0 0 0 0| 2 25 1 6 0 0 0| 10 26 1 0 0 0 0| 26 27 1 0 0 0 0| 27 28 2 0 0 0 0| 27 29 1 0 0 0 0| 29 30 1 0 0 0 0| 30 31 1 0 0 0 0| 31 32 1 0 0 0 0| 32 33 1 0 0 0 0| 33 34 1 0 0 0 0| 34 35 1 0 0 0 0| 35 36 1 0 0 0 0| 36 37 1 0 0 0 0| 37 38 1 0 0 0 0| 38 39 1 0 0 0 0| 39 40 1 0 0 0 0| 40 41 1 0 0 0 0| 41 42 1 0 0 0 0| 42 43 1 0 0 0 0| 2 44 1 1 0 0 0| 44 45 2 0 0 0 0| 44 46 1 0 0 0 0|M STY 1 1 SUP|M SAL 1 3 44 45 46|M SBL 1 1 43|M SMT 1 COOH|M END
5
+ LMFA00000004 N-(9Z,12Z,15Z-octadecatrienoyl)-glutamine Fatty Acyls [FA] Other Fatty Acyls [FA00] 406.283131 C23H38N2O4 74380254 FEFAAEYMDHYUFL-IWFQAGGASA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000004 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380254 N-linolenoyl-glutamine LMFA00000004| LIPDMAPS01251212252D|| 30 29 0 0 0 0 0 0 0 0999 V2000| 18.2876 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.0633 8.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 18.2876 6.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 17.5063 8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 16.7247 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.9430 8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.1615 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.3798 8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.5981 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.8166 8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.0349 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.2532 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.4716 8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.6899 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.9082 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.1266 8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.3450 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.5634 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.7817 8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.0000 7.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.6931 8.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 20.0534 8.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.6931 7.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 20.0534 7.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.6931 6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 20.0534 5.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 20.7066 8.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 19.7027 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 20.7485 5.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 20.3917 7.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0| 2 1 1 0 0 0 0| 1 3 2 0 0 0 0| 1 4 1 0 0 0 0| 4 5 1 0 0 0 0| 5 6 1 0 0 0 0| 6 7 1 0 0 0 0| 7 8 1 0 0 0 0| 8 9 1 0 0 0 0| 9 10 1 0 0 0 0| 10 11 1 0 0 0 0| 11 12 2 0 0 0 0| 12 13 1 0 0 0 0| 13 14 1 0 0 0 0| 14 15 2 0 0 0 0| 15 16 1 0 0 0 0| 16 17 1 0 0 0 0| 17 18 2 0 0 0 0| 18 19 1 0 0 0 0| 19 20 1 0 0 0 0| 21 22 2 0 0 0 0| 22 23 1 0 0 0 0| 23 24 1 0 0 0 0| 24 25 1 0 0 0 0| 25 26 1 0 0 0 0| 23 2 1 6 0 0 0| 22 27 1 0 0 0 0| 26 28 2 0 0 0 0| 26 29 1 0 0 0 0| 23 30 1 1 0 0 0|M END
6
+ LMFA00000005 N-(3-(15-methyl-hexadecanoyloxy)-13-methyl-tetradecanoyl)-L-serine Fatty Acyls [FA] Other Fatty Acyls [FA00] 625.528108 C37H71NO6 74380255 WTGXHHUORCSXNB-DNKZHYAASA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000005 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380255 LMFA00000005| LIPDMAPS01251212252D|| 45 44 0 0 0 0 0 0 0 0999 V2000| 7.5246 7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.2657 7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.0067 7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.7478 7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.4888 7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.2298 7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.9709 7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.7119 7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.4530 7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.1940 7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.9351 7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.6761 7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 16.4171 7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 17.1582 7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 17.8993 7.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 18.6403 7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.3813 7.4618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 18.6403 6.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 17.1582 6.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 16.4295 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.6634 6.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.8973 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.1313 6.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.3653 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.5992 6.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.8332 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.0672 6.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.3011 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.5351 6.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.7691 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.0030 6.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.2370 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.4709 6.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.7050 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.2657 6.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.9901 8.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 20.3324 7.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.9901 6.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 20.3324 6.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.9901 5.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 20.9529 7.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 20.6538 6.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0| 16.4295 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 5.0000 6.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.7050 5.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 1 2 1 0 0 0 0| 2 3 1 0 0 0 0| 3 4 1 0 0 0 0| 4 5 1 0 0 0 0| 5 6 1 0 0 0 0| 6 7 1 0 0 0 0| 7 8 1 0 0 0 0| 8 9 1 0 0 0 0| 9 10 1 0 0 0 0| 10 11 1 0 0 0 0| 11 12 1 0 0 0 0| 12 13 1 0 0 0 0| 13 14 1 0 0 0 0| 14 15 1 0 0 0 0| 15 16 1 0 0 0 0| 16 17 1 0 0 0 0| 16 18 2 0 0 0 0| 14 19 1 0 0 0 0| 19 20 1 0 0 0 0| 20 21 1 0 0 0 0| 21 22 1 0 0 0 0| 22 23 1 0 0 0 0| 23 24 1 0 0 0 0| 24 25 1 0 0 0 0| 25 26 1 0 0 0 0| 26 27 1 0 0 0 0| 27 28 1 0 0 0 0| 28 29 1 0 0 0 0| 29 30 1 0 0 0 0| 30 31 1 0 0 0 0| 31 32 1 0 0 0 0| 32 33 1 0 0 0 0| 33 34 1 0 0 0 0| 2 35 1 0 0 0 0| 36 37 2 0 0 0 0| 37 38 1 0 0 0 0| 38 39 1 0 0 0 0| 39 40 1 0 0 0 0| 37 41 1 0 0 0 0| 38 42 1 1 0 0 0| 38 17 1 6 0 0 0| 20 43 2 0 0 0 0| 34 44 1 0 0 0 0| 34 45 1 0 0 0 0|M END
7
+ LMFA00000006 2-((2S)-6-amino-2-(3-hydroxy-14-methylpentadecanamido)hexanoyloxy)ethyl 2-hydroxy-13-methyltetradecanoate Fatty Acyls [FA] Other Fatty Acyls [FA00] 684.565213 C39H76N2O7 74380256 RAKAWZJMWJKWRH-UHFFFAOYSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000006 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=74380256 Lysine-containing siolipin LMFA00000006| LIPDMAPS01251212252D|| 49 48 0 0 0 0 0 0 0 0999 V2000| 13.7885 7.8760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 13.1424 7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.1424 6.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 12.5609 7.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.9794 7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.3976 7.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.8161 7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.2344 7.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.6529 7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.0713 7.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.4896 7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.9080 7.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.3264 7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.7447 7.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.1631 7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.5815 7.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.0000 7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.9794 6.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 5.5815 8.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.3491 7.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.9097 7.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.4702 7.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 16.0308 7.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 16.5914 7.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 17.1520 7.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 17.7126 7.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 18.2731 7.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 18.8337 7.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 19.3943 7.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.9097 8.4768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 17.7126 6.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 18.2731 8.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 19.9548 7.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 20.5154 7.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 21.0760 7.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 21.6365 7.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 22.1971 7.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 22.7577 7.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 23.3183 7.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 23.8789 7.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 24.4394 7.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 25.0000 7.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 24.4394 6.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.0544 7.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.3491 6.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.0544 6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.3491 5.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.0544 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 14.8089 7.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0| 1 2 1 0 0 0 0| 2 3 2 0 0 0 0| 2 4 1 0 0 0 0| 4 5 1 0 0 0 0| 5 6 1 0 0 0 0| 6 7 1 0 0 0 0| 7 8 1 0 0 0 0| 8 9 1 0 0 0 0| 9 10 1 0 0 0 0| 10 11 1 0 0 0 0| 11 12 1 0 0 0 0| 12 13 1 0 0 0 0| 13 14 1 0 0 0 0| 14 15 1 0 0 0 0| 15 16 1 0 0 0 0| 16 17 1 0 0 0 0| 5 18 1 0 0 0 0| 16 19 1 0 0 0 0| 20 1 1 6 0 0 0| 20 21 1 0 0 0 0| 21 22 1 0 0 0 0| 22 23 1 0 0 0 0| 23 24 1 0 0 0 0| 24 25 1 0 0 0 0| 25 26 1 0 0 0 0| 26 27 1 0 0 0 0| 27 28 1 0 0 0 0| 28 29 1 0 0 0 0| 21 30 2 0 0 0 0| 26 31 2 0 0 0 0| 27 32 1 0 0 0 0| 29 33 1 0 0 0 0| 33 34 1 0 0 0 0| 34 35 1 0 0 0 0| 35 36 1 0 0 0 0| 36 37 1 0 0 0 0| 37 38 1 0 0 0 0| 38 39 1 0 0 0 0| 39 40 1 0 0 0 0| 40 41 1 0 0 0 0| 41 42 1 0 0 0 0| 41 43 1 0 0 0 0| 20 44 1 0 0 0 0| 44 45 1 0 0 0 0| 45 46 1 0 0 0 0| 46 47 1 0 0 0 0| 47 48 1 0 0 0 0| 20 49 1 1 0 0 0|M END
8
+ LMFA00000007 N-hydroxydecanamide Decanohydroxamic acid; caprinohydroxamic acid; n-Decanohydroxamic acid Fatty Acyls [FA] Other Fatty Acyls [FA00] 187.157216 C10H21NO2 85291220 QZXOLBPUAUOQFB-UHFFFAOYSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000007 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85291220 n-decanohydroxamic acid C12889 32350 LMFA00000007| LIPDMAPS01251212252D|| 13 12 0 0 0 0 0 0 0 0999 V2000| 10.7157 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.0012 5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.2869 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.5724 5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.8579 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.1435 5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.4290 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.7145 5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.4302 5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.4302 6.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 12.1447 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 12.8592 5.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 1 10 1 0 0 0 0| 12 10 1 0 0 0 0| 2 1 1 0 0 0 0| 3 2 1 0 0 0 0| 4 3 1 0 0 0 0| 5 4 1 0 0 0 0| 6 5 1 0 0 0 0| 7 6 1 0 0 0 0| 8 7 1 0 0 0 0| 9 8 1 0 0 0 0| 10 11 2 0 0 0 0| 12 13 1 0 0 0 0|M END
9
+ LMFA00000008 (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid (9S,10S)-10-hydroxy-9-(phosphonooxy)stearic acid Fatty Acyls [FA] Other Fatty Acyls [FA00] 396.227658 C18H37O7P 85291221 UELBXEKQONEDKM-IRXDYDNUSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000008 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85291221 (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid C15989 49253 LMFA00000008| LIPDMAPS01251212252D|| 26 25 0 0 0 0 0 0 0 0999 V2000| 17.1460 6.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 16.4315 6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 17.1460 7.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 15.7170 6.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.0026 6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.2881 6.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.5736 6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.8592 6.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.1447 6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 17.8605 6.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 10.0013 6.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.2868 6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.5723 6.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.8579 6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.1434 6.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.4289 6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.7144 6.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.0000 6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.4302 6.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0| 10.7157 6.0725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0| 10.7157 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 11.4302 7.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 12.1447 8.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 12.8591 7.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 12.1447 7.7225 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0| 12.3582 6.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 1 2 1 0 0 0 0| 1 3 2 0 0 0 0| 2 4 1 0 0 0 0| 4 5 1 0 0 0 0| 5 6 1 0 0 0 0| 6 7 1 0 0 0 0| 7 8 1 0 0 0 0| 8 9 1 0 0 0 0| 9 19 1 0 0 0 0| 19 20 1 0 0 0 0| 1 10 1 0 0 0 0| 11 20 1 0 0 0 0| 12 11 1 0 0 0 0| 13 12 1 0 0 0 0| 14 13 1 0 0 0 0| 15 14 1 0 0 0 0| 16 15 1 0 0 0 0| 17 16 1 0 0 0 0| 18 17 1 0 0 0 0| 19 22 1 1 0 0 0| 20 21 1 1 0 0 0| 22 25 1 0 0 0 0| 25 23 2 0 0 0 0| 25 24 1 0 0 0 0| 25 26 1 0 0 0 0|M END
10
+ LMFA00000009 6-(6-aminohexanamido)hexanoic acid Fatty Acyls [FA] Other Fatty Acyls [FA00] 244.178671 C12H24N2O3 85291222 IWENLYKHSZCPRD-UHFFFAOYSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000009 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85291222 N-(6-aminohexanoyl)-6-aminohexanoic acid C01255 49255 LMFA00000009| LIPDMAPS01251212252D|| 17 16 0 0 0 0 0 0 0 0999 V2000| 5.0000 5.7720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 5.7337 6.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.4570 5.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.1908 6.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.9140 5.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.6478 6.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.3710 5.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.1048 6.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 10.8281 5.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.5619 6.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.2851 5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.0189 6.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.7421 5.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.4759 6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 15.1991 5.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 14.4682 6.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 9.3805 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 2 1 1 0 0 0 0| 3 2 1 0 0 0 0| 4 3 1 0 0 0 0| 5 4 1 0 0 0 0| 6 5 1 0 0 0 0| 7 6 1 0 0 0 0| 8 7 1 0 0 0 0| 9 8 1 0 0 0 0| 10 9 1 0 0 0 0| 11 10 1 0 0 0 0| 12 11 1 0 0 0 0| 13 12 1 0 0 0 0| 14 13 1 0 0 0 0| 15 14 1 0 0 0 0| 16 14 2 0 0 0 0| 17 7 2 0 0 0 0|M END
11
+ LMFA00000014 2-aminoethyl-5Z,8Z,11Z,14Z-eicosatetraenoate Fatty Acyls [FA] Other Fatty Acyls [FA00] 347.282416 C22H37NO2 123060035 DLHLOYYQQGSXCC-DOFZRALJSA-N http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMFA00000014 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=123060035 Virodhamine [pretend subclass] LMFA00000014| LIPDMAPS01251212252D|| 25 24 0 0 0 0 0 0 0 0999 V2000| 11.4410 6.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.7351 6.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.0294 6.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 9.3236 6.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.6177 6.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.8028 6.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.0971 6.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.3913 6.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.5764 6.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.0000 5.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 5.5764 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 6.3913 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.0971 5.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 7.8028 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 8.6177 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.4410 7.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 12.1494 6.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0| 9.3141 5.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.0103 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 10.7067 5.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 11.4029 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.0992 5.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 12.9734 6.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 13.7820 6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0| 14.5629 6.5467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0| 2 1 1 0 0 0 0| 3 2 1 0 0 0 0| 4 3 1 0 0 0 0| 5 4 1 0 0 0 0| 5 6 2 0 0 0 0| 6 7 1 0 0 0 0| 7 8 1 0 0 0 0| 8 9 2 0 0 0 0| 9 10 1 0 0 0 0| 11 12 2 0 0 0 0| 12 13 1 0 0 0 0| 13 14 1 0 0 0 0| 14 15 2 0 0 0 0| 10 11 1 0 0 0 0| 1 16 2 0 0 0 0| 1 17 1 0 0 0 0| 18 15 1 0 0 0 0| 19 18 1 0 0 0 0| 20 19 1 0 0 0 0| 21 20 1 0 0 0 0| 22 21 1 0 0 0 0| 17 23 1 0 0 0 0| 23 24 1 0 0 0 0| 24 25 1 0 0 0 0|M END
metadata ADDED
@@ -0,0 +1,162 @@
1
+ --- !ruby/object:Gem::Specification
2
+ name: mspire-lipidomics
3
+ version: !ruby/object:Gem::Version
4
+ version: 0.1.4
5
+ prerelease:
6
+ platform: ruby
7
+ authors:
8
+ - John T. Prince
9
+ autorequire:
10
+ bindir: bin
11
+ cert_chain: []
12
+ date: 2012-05-10 00:00:00.000000000 Z
13
+ dependencies:
14
+ - !ruby/object:Gem::Dependency
15
+ name: mspire
16
+ requirement: !ruby/object:Gem::Requirement
17
+ none: false
18
+ requirements:
19
+ - - ! '>='
20
+ - !ruby/object:Gem::Version
21
+ version: 0.7.8
22
+ type: :runtime
23
+ prerelease: false
24
+ version_requirements: !ruby/object:Gem::Requirement
25
+ none: false
26
+ requirements:
27
+ - - ! '>='
28
+ - !ruby/object:Gem::Version
29
+ version: 0.7.8
30
+ - !ruby/object:Gem::Dependency
31
+ name: rubabel
32
+ requirement: !ruby/object:Gem::Requirement
33
+ none: false
34
+ requirements:
35
+ - - ! '>='
36
+ - !ruby/object:Gem::Version
37
+ version: 0.1.0
38
+ type: :development
39
+ prerelease: false
40
+ version_requirements: !ruby/object:Gem::Requirement
41
+ none: false
42
+ requirements:
43
+ - - ! '>='
44
+ - !ruby/object:Gem::Version
45
+ version: 0.1.0
46
+ - !ruby/object:Gem::Dependency
47
+ name: rspec
48
+ requirement: !ruby/object:Gem::Requirement
49
+ none: false
50
+ requirements:
51
+ - - ~>
52
+ - !ruby/object:Gem::Version
53
+ version: 2.3.0
54
+ type: :development
55
+ prerelease: false
56
+ version_requirements: !ruby/object:Gem::Requirement
57
+ none: false
58
+ requirements:
59
+ - - ~>
60
+ - !ruby/object:Gem::Version
61
+ version: 2.3.0
62
+ - !ruby/object:Gem::Dependency
63
+ name: jeweler
64
+ requirement: !ruby/object:Gem::Requirement
65
+ none: false
66
+ requirements:
67
+ - - ~>
68
+ - !ruby/object:Gem::Version
69
+ version: 1.6.4
70
+ type: :development
71
+ prerelease: false
72
+ version_requirements: !ruby/object:Gem::Requirement
73
+ none: false
74
+ requirements:
75
+ - - ~>
76
+ - !ruby/object:Gem::Version
77
+ version: 1.6.4
78
+ - !ruby/object:Gem::Dependency
79
+ name: rcov
80
+ requirement: !ruby/object:Gem::Requirement
81
+ none: false
82
+ requirements:
83
+ - - ! '>='
84
+ - !ruby/object:Gem::Version
85
+ version: '0'
86
+ type: :development
87
+ prerelease: false
88
+ version_requirements: !ruby/object:Gem::Requirement
89
+ none: false
90
+ requirements:
91
+ - - ! '>='
92
+ - !ruby/object:Gem::Version
93
+ version: '0'
94
+ description: does lipidomics
95
+ email: jtprince@gmail.com
96
+ executables:
97
+ - lipidomic-search.rb
98
+ extensions: []
99
+ extra_rdoc_files:
100
+ - LICENSE
101
+ - README.rdoc
102
+ files:
103
+ - .document
104
+ - .rspec
105
+ - LICENSE
106
+ - README.rdoc
107
+ - Rakefile
108
+ - VERSION
109
+ - bin/lipidomic-search.rb
110
+ - lib/mspire/lipid.rb
111
+ - lib/mspire/lipid/ion.rb
112
+ - lib/mspire/lipid/ion/fragment.rb
113
+ - lib/mspire/lipid/modification.rb
114
+ - lib/mspire/lipid/search.rb
115
+ - lib/mspire/lipid/search/bin.rb
116
+ - lib/mspire/lipid/search/db_isobar_group.rb
117
+ - lib/mspire/lipid/search/hit.rb
118
+ - lib/mspire/lipid/search/probability_distribution.rb
119
+ - lib/mspire/lipid/search/query.rb
120
+ - lib/mspire/lipid_maps.rb
121
+ - mspire-lipidomics.gemspec
122
+ - scratch/OBConversion_methods.txt
123
+ - scratch/atom_methods.txt
124
+ - scratch/bond_methods.txt
125
+ - scratch/mol_methods.txt
126
+ - scratch/split_molecules.rb
127
+ - script/find_nearest_lipid.rb
128
+ - spec/mspire/lipid/ion_spec.rb
129
+ - spec/mspire/lipid/modification_spec.rb
130
+ - spec/mspire/lipid/search_spec.rb
131
+ - spec/mspire/lipid_maps_spec.rb
132
+ - spec/mspire/lipid_spec.rb
133
+ - spec/spec_helper.rb
134
+ - spec/testfiles/lipidmaps_download.tsv
135
+ - spec/testfiles/lipidmaps_programmatic_short.tsv
136
+ - spec/testfiles/lipidmaps_sd_download.tsv
137
+ homepage: http://github.com/princelab/mspire-lipidomics
138
+ licenses:
139
+ - MIT
140
+ post_install_message:
141
+ rdoc_options: []
142
+ require_paths:
143
+ - lib
144
+ required_ruby_version: !ruby/object:Gem::Requirement
145
+ none: false
146
+ requirements:
147
+ - - ! '>='
148
+ - !ruby/object:Gem::Version
149
+ version: '0'
150
+ required_rubygems_version: !ruby/object:Gem::Requirement
151
+ none: false
152
+ requirements:
153
+ - - ! '>='
154
+ - !ruby/object:Gem::Version
155
+ version: '0'
156
+ requirements: []
157
+ rubyforge_project:
158
+ rubygems_version: 1.8.18
159
+ signing_key:
160
+ specification_version: 3
161
+ summary: mass spectrometry based lipidomics - especially shotgun lipidomics
162
+ test_files: []