masster 0.4.2__py3-none-any.whl → 0.4.3__py3-none-any.whl

{masster-0.4.2.dist-info → masster-0.4.3.dist-info}/RECORD

@@ -1,19 +1,10 @@
 masster/__init__.py,sha256=8U4cIteNlYyHDrxWSbB_MsDKCX9tds07SJG8-vh8Oa8,738
-masster/_version.py,sha256=3PLvtFFtatOSA_8w-RwjzMhdV4Khv39uFcfxtrt2xrE,256
+masster/_version.py,sha256=p7CW_f9U8fMwi-ML13bF9ImwXWr1nzHIYH6d62yHQRQ,256
 masster/chromatogram.py,sha256=NgPr1uLGJHjRu6PWZZGOrS3pCl7sye1yQCJjlRi9ZSY,19305
 masster/logger.py,sha256=W50V_uh8RSYwGxDrDFhOuj5jpu2tKJyt_16lMw9kQwA,14755
 masster/spectrum.py,sha256=7wKQes97sI-O2lxrkQnYuoroXFyAWgwSzS4TnjUX8RY,47710
-masster/data/dda/20250530_VH_IQX_KW_RP_HSST3_100mm_12min_pos_v4_DDA_OT_C-MiLUT_QC_dil2_01_20250602151849.sample5,sha256=LdJMF8uLoDm9ixZNHBoOzBH6hX7NGY7vTvqa2Pzetb8,6539174
-masster/data/dda/20250530_VH_IQX_KW_RP_HSST3_100mm_12min_pos_v4_DDA_OT_C-MiLUT_QC_dil3_01_20250602150634.sample5,sha256=hWUfslGoOTiQw59jENSBXP4sa6DdkbOi40FJ68ep61Q,6956773
-masster/data/dda/20250530_VH_IQX_KW_RP_HSST3_100mm_12min_pos_v4_MS1_C-MiLUT_C008_v6_r38_01.sample5,sha256=dSd2cIgYYdRcNSzkhqlZCeWKi3x8Hhhcx8BFMuiVG4c,11382948
-masster/data/dda/20250530_VH_IQX_KW_RP_HSST3_100mm_12min_pos_v4_MS1_C-MiLUT_C008_v7_r37_01.sample5,sha256=wER8CHSBz54Yx1kwmU7ghPPWVwYvxv_lXGB8-8a1xpQ,9508434
-masster/data/dda/20250530_VH_IQX_KW_RP_HSST3_100mm_12min_pos_v4_MS1_C-MiLUT_C017_v5_r99_01.sample5,sha256=h2OOAWWTwKXzTNewhiYeL-cMYdp_JYLPya8Q9Nv9Lvw,12389587
-masster/data/libs/ccm.csv,sha256=Q6nylV1152uTpX-ydqWeGrc6L9kgv45xN_fBZ4f7Tvo,12754
-masster/data/libs/urine.csv,sha256=98L11DolzWzAumTbtKdNNkpDbp-sNDzwAXypgqSZcik,653733
-masster/data/wiff/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.timeseries.data,sha256=01vC6m__Qqm2rLvlTMZoeKIKowFvovBTUnrNl8Uav3E,24576
-masster/data/wiff/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.wiff,sha256=go5N9gAM1rn4PZAVaoCmdteY9f7YGEM9gyPdSmkQ8PE,1447936
-masster/data/wiff/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.wiff.scan,sha256=ahi1Y3UhAj9Bj4Q2MlbgPekNdkJvMOoMXVOoR6CeIxc,13881220
-masster/data/wiff/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.wiff2,sha256=TFB0HW4Agkig6yht7FtgjUdbXax8jjKaHpSZSvuU5vs,3252224
+masster/lib/__init__.py,sha256=TcePNx3SYZHz6763TL9Sg4gUNXaRWjlrOtyS6vsu-hg,178
+masster/lib/lib.py,sha256=seAOqzat74iF6YnbNakU3rF5MN5t9WABIpcIPTvU1q8,24987
 masster/sample/__init__.py,sha256=HL0m1ept0PMAYUCQtDDnkdOS12IFl6oLAq4TZQz83uY,170
 masster/sample/adducts.py,sha256=6LvMrrsFjvr4OCuNx6N9qCE1vlvRGEgXtmMz8iwMMQg,31675
 masster/sample/h5.py,sha256=ZAGPJzPXkytmBOlpZXbyRM0K3buzxWd9f4a0hz85NMA,100475
@@ -25,7 +16,6 @@ masster/sample/plot.py,sha256=ynF4xNs2QPIYGButT-HkrofbYZPeLtyBXo15AOJKH7M,82783
 masster/sample/processing.py,sha256=GBRUk-u17P_KpgpuHuVBYq0PDs-Y0IeP1jblIFkDa7s,49264
 masster/sample/quant.py,sha256=tHNjvUFTdehKR31BXBZnVsBxMD9XJHgaltITOjr71uE,7562
 masster/sample/sample.py,sha256=C27jbAsn7zWFnL2MLTh4vCtkECQoZgl0jyerCqEslYI,18173
-masster/sample/sample5_schema.json,sha256=voVB6z0TaIJwU-_SPUEYWKH7mKC16ycTe1nW6gODYP8,3916
 masster/sample/save.py,sha256=Mc6buxdLJQevEyPSpuMB65rqsEGc4YtdiTiRIP3hrc0,31950
 masster/sample/sciex.py,sha256=vnbxsq_qnAQVuzcpziP1o3IC4kM5amGBcPmC2TAuDLw,46319
 masster/sample/defaults/__init__.py,sha256=A09AOP44cxD_oYohyt7XFUho0zndRcrzVD4DUaGnKH4,447
@@ -37,7 +27,7 @@ masster/sample/defaults/sample_def.py,sha256=keoXyMyrm_iLgbYqfIbqCpJ3XHBVlNwCNmb
 masster/study/__init__.py,sha256=Zspv6U8jFqjkHGYdNdDy1rfUnCSolCzUdgSSg98PRgE,166
 masster/study/export.py,sha256=JVsOj-m5aHi4i6M6_Mq1nS_YaukT9E17hdyZtVQJ6FQ,53030
 masster/study/h5.py,sha256=OLSCBfeBrXGibbSogs8YEaqP-3kqcJbP5yIJ4dfPgrc,76339
-masster/study/helpers.py,sha256=tcbDU0QucGA4CyC4ur2MwfInl-cmmehKivVBLw8dInk,144787
+masster/study/helpers.py,sha256=FbHoy2GfArozl1OmxAMsuUjsjhfiobwlOwc1AyEYFaE,148057
 masster/study/helpers_optimized.py,sha256=5qf6tiLPgsOSna9XVtTrx2B0GJ1wI8ZTrSv8n8MtxNg,13927
 masster/study/id.py,sha256=YlrvLhMXQcXAQgkZTYZ6Ih9y2nw0MGIq2on_wx7Oibc,42211
 masster/study/load.py,sha256=V_XHHxPTQaCu1RACliDVpuGoLh7DxQ6gcLTuctRcc6M,69034
@@ -46,7 +36,6 @@ masster/study/plot.py,sha256=Lx9BQz3rEZ6qqLQvUX_YsNA4eX4vIWzFW8hxwJRkGMU,94430
 masster/study/processing.py,sha256=KOdpDa_ThHgnOMxzvC6MXjhf0LdV-th_uVPWcmqa-7c,70830
 masster/study/save.py,sha256=32unbpzEvHxUiJCey4F5plr7W7kjSSDohIrWz-TcGdk,6561
 masster/study/study.py,sha256=hzXQOASXG7NPyZwIy2w5U4buCrZSUmJ86SpdjPM-41Q,33642
-masster/study/study5_schema.json,sha256=vZIaGfcPJmhy_6pDEweKF7nEYrHwmV4_uxbGLcYfK30,7246
 masster/study/defaults/__init__.py,sha256=m3Z5KXGqsTdh7GjYzZoENERt39yRg0ceVRV1DeCt1P0,610
 masster/study/defaults/align_def.py,sha256=YrAj7aqyi9HzA0VKQU6ScGIOustamnPg_KcQYfaZ9H0,20241
 masster/study/defaults/export_def.py,sha256=eXl3h4aoLX88XkHTpqahLd-QZ2gjUqrmjq8IJULXeWo,1203
@@ -59,8 +48,9 @@ masster/study/defaults/integrate_chrom_def.py,sha256=0MNIWGTjty-Zu-NTQsIweuj3UVq
 masster/study/defaults/integrate_def.py,sha256=Vf4SAzdBfnsSZ3IRaF0qZvWu3gMDPHdgPfMYoPKeWv8,7246
 masster/study/defaults/merge_def.py,sha256=EBsKE3hsAkTEzN9dpdRD5W3_suTKy_WZ_96rwS0uBuE,8572
 masster/study/defaults/study_def.py,sha256=5rHxs4rMP2IuBCDEeOoFyjqY8t-Gx54IuQ4Jam3AglM,15510
-masster-0.4.2.dist-info/METADATA,sha256=2LOAc8KioZbeKbp4xFimSmddU7fWceDMfKOdtyqvHyE,44221
-masster-0.4.2.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-masster-0.4.2.dist-info/entry_points.txt,sha256=ZHguQ_vPmdbpqq2uGtmEOLJfgP-DQ1T0c07Lxh30wc8,58
-masster-0.4.2.dist-info/licenses/LICENSE,sha256=bx5iLIKjgAdYQ7sISn7DsfHRKkoCUm1154sJJKhgqnU,35184
-masster-0.4.2.dist-info/RECORD,,
+masster-0.4.3.dist-info/licenses/LICENSE,sha256=bx5iLIKjgAdYQ7sISn7DsfHRKkoCUm1154sJJKhgqnU,35184
+masster-0.4.3.dist-info/METADATA,sha256=YI2jhHdeOWs0ILnLvvyZlzY_BMSleSs0KGJyQmjKOyc,45043
+masster-0.4.3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+masster-0.4.3.dist-info/entry_points.txt,sha256=ZHguQ_vPmdbpqq2uGtmEOLJfgP-DQ1T0c07Lxh30wc8,58
+masster-0.4.3.dist-info/top_level.txt,sha256=MPZokk6zWIP_UhQ_VkKxSTG63eM4WGu9oTcMpQXp7NI,8
+masster-0.4.3.dist-info/RECORD,,

{masster-0.4.2.dist-info → masster-0.4.3.dist-info}/WHEEL

@@ -1,4 +1,5 @@
 Wheel-Version: 1.0
-Generator: hatchling 1.27.0
+Generator: setuptools (80.9.0)
 Root-Is-Purelib: true
 Tag: py3-none-any
+

masster-0.4.3.dist-info/top_level.txt

@@ -0,0 +1 @@
+masster

masster/data/libs/ccm.csv

@@ -1,120 +0,0 @@
-Name,Formula,SMILES,InChIKey,db_id,db
-Glucose,C6H11O,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,WQZGKKKJIJFFOK-GASJEMHNSA-N,CID:5793,pubchem
-Glucose-6-phosphate,C6H13O9P,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,VFRROHXSMXFLSN-SLPGGIOYSA-N,CID:439958,pubchem
-Fructose-6-phosphate,C6H13O9P,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,GSXOAOHZAIYLCY-HSUXUTPPSA-N,CID:69507,pubchem
-"Fructose-1,6-bisphosphate",C6H13O12P,O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,RNBGYGVWRKECFJ-ARQDHWQXSA-N,CID:10267,pubchem
-Glyceraldehyde-3-phosphate,C3H7O6P,O=C[C@H](O)COP(=O)(O)O,LXJXRIRHZLFYRP-VKHMYHEASA-N,CID:439168,pubchem
-Dihydroxyacetone phosphate,C3H7O6P,O=C(CO)COP(=O)(O)O,GNGACRATGGDKBX-UHFFFAOYSA-N,CID:668,pubchem
-3-Phosphoglycerate,C3H7O7P,O=C(O)C(O)COP(=O)(O)O,OSJPPGNTCRNQQC-UHFFFAOYSA-N,CID:724,pubchem
-2-Phosphoglycerate,C3H7O7P,O=C(O)C(CO)OP(=O)(O)O,GXIURPTVHJPJLF-UHFFFAOYSA-N,CID:59,pubchem
-Phosphoenolpyruvate,C3H5O6P,C=C(OP(=O)(O)O)C(=O)O,DTBNBXWJWCWCIK-UHFFFAOYSA-N,CID:1005,pubchem
-Pyruvate,C3H6O,CC(=O)C(=O)O,LCTONWCANYUPML-UHFFFAOYSA-M,CID:107735,pubchem
-Lactate,C3H8O,CC(O)C(=O)O,JVTAAEKCZFNVCJ-UHFFFAOYSA-M,CID:91435,pubchem
-Acetyl-CoA,C23H38N7O17P3S,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,ZSLZBFCDCINBPY-ZSJPKINUSA-N,CID:444493,pubchem
-Citric acid,C6H7O,O=C(O)CC(O)(CC(=O)O)C(=O)O,KRKNYBCHXYNGOX-UHFFFAOYSA-N,CID:311,pubchem
-Isocitrate,C6H7O,O=C(O)CC(C(=O)O)C(O)C(=O)O,ODBLHEXUDAPZAU-UHFFFAOYSA-N,CID:1198,pubchem
-Alpha-ketoglutaric acid,C5H5O,O=C(O)CCC(=O)C(=O)O,KPGXRSRHYNQIFN-UHFFFAOYSA-N,CID:51,pubchem
-Succinyl-CoA,C25H40N7O19P3S,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,VNOYUJKHFWYWIR-ITIYDSSPSA-N,CID:92133,pubchem
-Succinic acid,C4H5O,O=C(O)CCC(=O)O,KDYFGRWQOYBRFD-UHFFFAOYSA-N,CID:1110,pubchem
-Fumaric acid,C4H3O,O=C(O)/C=C/C(=O)O,VZCYOOQTPOCHFL-OWOJBTEDSA-N,CID:444972,pubchem
-Malic acid,C4H5O,O=C(O)CC(O)C(=O)O,BJEPYKJPYRNKOW-UHFFFAOYSA-N,CID:525,pubchem
-Oxaloacetic acid,C4H3O,O=C(O)CC(=O)C(=O)O,KHPXUQMNIQBQEV-UHFFFAOYSA-N,CID:970,pubchem
-Ribose-5-phosphate,C5H11O8P,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,PPQRONHOSHZGFQ-LMVFSUKVSA-N,CID:77982,pubchem
-Ribulose-5-phosphate,C5H11O8P,O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,CID:439184,pubchem
-Sedoheptulose-7-phosphate,C7H15O10P,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,JDTUMPKOJBQPKX-GBNDHIKLSA-N,CID:165007,pubchem
-Erythrose-4-phosphate,C4H9O7P,O=C[C@H](O)[C@H](O)COP(=O)(O)O,NGHMDNPXVRFFGS-IUYQGCFVSA-N,CID:122357,pubchem
-"Sedoheptulose-1,7-bisphosphate",C7H15O13P,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,OKHXOUGRECCASI-SHUUEZRQSA-N,CID:164735,pubchem
-Glycerol-3-phosphate,C3H9O6P,O=P(O)(O)OCC(O)CO,AWUCVROLDVIAJX-UHFFFAOYSA-N,CID:754,pubchem
-Glycerate,C3H9O,O=C(O)C(O)CO,RBNPOMFGQQGHHO-UHFFFAOYSA-M,CID:4643312,pubchem
-Pentose,C5H9O,OC1COC(O)C(O)C1O,SRBFZHDQGSBBOR-UHFFFAOYSA-N,CID:229,pubchem
-Acetaldehyde,C2H4O,CC=O,IKHGUXGNUITLKF-UHFFFAOYSA-N,CID:177,pubchem
-Acetic acid,C2H3O,CC(=O)O,QTBSBXVTEAMEQO-UHFFFAOYSA-N,CID:176,pubchem
-Alanine,C3H6NO,C[C@H](N)C(=O)O,QNAYBMKLOCPYGJ-REOHCLBHSA-N,CID:5950,pubchem
-Arginine,C6H13N4O,N=C(N)NCCC[C@H](N)C(=O)O,ODKSFYDXXFIFQN-BYPYZUCNSA-N,CID:6322,pubchem
-Asparagine,C4H7N2O,N=C(O)C[C@H](N)C(=O)O,DCXYFEDJOCDNAF-REOHCLBHSA-N,CID:6267,pubchem
-Aspartic acid,C4H6NO,N[C@@H](CC(=O)O)C(=O)O,CKLJMWTZIZZHCS-REOHCLBHSA-N,CID:5960,pubchem
-Cysteine,C3H7NO2S,N[C@@H](CS)C(=O)O,XUJNEKJLAYXESH-REOHCLBHSA-N,CID:5862,pubchem
-Glutamic acid,C5H8NO,N[C@@H](CCC(=O)O)C(=O)O,WHUUTDBJXJRKMK-VKHMYHEASA-N,CID:33032,pubchem
-Glutamine,C5H9N2O,N=C(O)CC[C@H](N)C(=O)O,ZDXPYRJPNDTMRX-VKHMYHEASA-N,CID:5961,pubchem
-Glycine,C2H4NO,NCC(=O)O,DHMQDGOQFOQNFH-UHFFFAOYSA-N,CID:750,pubchem
-Histidine,C6H8N3O,N[C@@H](Cc1cnc[nH]1)C(=O)O,HNDVDQJCIGZPNO-YFKPBYRVSA-N,CID:6274,pubchem
-Isoleucine,C6H12NO,CC[C@H](C)[C@H](N)C(=O)O,AGPKZVBTJJNPAG-WHFBIAKZSA-N,CID:6306,pubchem
-Leucine,C6H12NO,CC(C)C[C@H](N)C(=O)O,ROHFNLRQFUQHCH-YFKPBYRVSA-N,CID:6106,pubchem
-Lysine,C6H13N2O,NCCCC[C@H](N)C(=O)O,KDXKERNSBIXSRK-YFKPBYRVSA-N,CID:5962,pubchem
-Methionine,C5H11NO2S,CSCC[C@H](N)C(=O)O,FFEARJCKVFRZRR-BYPYZUCNSA-N,CID:6137,pubchem
-Phenylalanine,C9H10NO,N[C@@H](Cc1ccccc1)C(=O)O,COLNVLDHVKWLRT-QMMMGPOBSA-N,CID:6140,pubchem
-Proline,C5H8NO,O=C(O)[C@@H]1CCCN1,ONIBWKKTOPOVIA-BYPYZUCNSA-N,CID:145742,pubchem
-Serine,C3H6NO,N[C@@H](CO)C(=O)O,MTCFGRXMJLQNBG-REOHCLBHSA-N,CID:5951,pubchem
-Threonine,C4H8NO,C[C@@H](O)[C@H](N)C(=O)O,AYFVYJQAPQTCCC-GBXIJSLDSA-N,CID:6288,pubchem
-Tryptophan,C11H11N2O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,QIVBCDIJIAJPQS-VIFPVBQESA-N,CID:6305,pubchem
-Tyrosine,C9H10NO,N[C@@H](Cc1ccc(O)cc1)C(=O)O,OUYCCCASQSFEME-QMMMGPOBSA-N,CID:6057,pubchem
-Valine,C5H10NO,CC(C)[C@H](N)C(=O)O,KZSNJWFQEVHDMF-BYPYZUCNSA-N,CID:6287,pubchem
-Ornithine,C5H11N2O,NCCC[C@H](N)C(=O)O,AHLPHDHHMVZTML-BYPYZUCNSA-N,CID:6262,pubchem
-Citrulline,C6H12N3O,N=C(O)NCCC[C@H](N)C(=O)O,RHGKLRLOHDJJDR-BYPYZUCNSA-N,CID:9750,pubchem
-Homocysteine,C4H9NO2S,N[C@@H](CCS)C(=O)O,FFFHZYDWPBMWHY-VKHMYHEASA-N,CID:91552,pubchem
-S-adenosylmethionine,C15H22N6O5S,C[S](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEFKEPWMEQBLKI-AIRLBKTGSA-N,CID:34755,pubchem
-S-adenosylhomocysteine,C14H20N6O5S,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,CID:439155,pubchem
-Formic acid,CHO,O=CO,BDAGIHXWWSANSR-UHFFFAOYSA-N,CID:284,pubchem
-Propionic acid,C3H5O,CCC(=O)O,XBDQKXXYIPTUBI-UHFFFAOYSA-N,CID:1032,pubchem
-Butyric acid,C4H7O,CCCC(=O)O,FERIUCNNQQJTOY-UHFFFAOYSA-N,CID:264,pubchem
-Malonic acid,C3H3O,O=C(O)CC(=O)O,OFOBLEOULBTSOW-UHFFFAOYSA-N,CID:867,pubchem
-2-Hydroxyglutarate,C5H7O,O=C(O)CCC(O)C(=O)O,HWXBTNAVRSUOJR-UHFFFAOYSA-N,CID:43,pubchem
-3-Hydroxybutyrate,C4H10O,CC(O)CC(=O)O,WHBMMWSBFZVSSR-UHFFFAOYSA-M,CID:3541112,pubchem
-Acetoacetate,C4H8O,CC(=O)CC(=O)O,WDJHALXBUFZDSR-UHFFFAOYSA-M,CID:6971017,pubchem
-Beta-hydroxybutyrate,C4H7O,CC(O)CC(=O)O,WHBMMWSBFZVSSR-UHFFFAOYSA-N,CID:441,pubchem
-Pyruvic acid,C3H3O,CC(=O)C(=O)O,LCTONWCANYUPML-UHFFFAOYSA-N,CID:1060,pubchem
-Lactic acid,C3H5O,CC(O)C(=O)O,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,CID:612,pubchem
-Myristic acid,C14H27O,CCCCCCCCCCCCCC(=O)O,TUNFSRHWOTWDNC-UHFFFAOYSA-N,CID:11005,pubchem
-Palmitic acid,C16H31O,CCCCCCCCCCCCCCCC(=O)O,IPCSVZSSVZVIGE-UHFFFAOYSA-N,CID:985,pubchem
-Stearic acid,C18H35O,CCCCCCCCCCCCCCCCCC(=O)O,QIQXTHQIDYTFRH-UHFFFAOYSA-N,CID:5281,pubchem
-Palmitoleic acid,C16H29O,CCCCCC/C=C\CCCCCCCC(=O)O,SECPZKHBENQXJG-FPLPWBNLSA-N,CID:445638,pubchem
-Oleic acid,C18H33O,CCCCCCCC/C=C\CCCCCCCC(=O)O,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,CID:445639,pubchem
-Linoleic acid,C18H31O,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,OYHQOLUKZRVURQ-HZJYTTRNSA-N,CID:5280450,pubchem
-Alpha-linolenic acid,C18H29O,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,DTOSIQBPPRVQHS-PDBXOOCHSA-N,CID:5280934,pubchem
-Arachidonic acid,C20H31O,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,YZXBAPSDXZZRGB-DOFZRALJSA-N,CID:444899,pubchem
-Adenine,C5H4N,Nc1nc[nH]c2ncnc1-2,GFFGJBXGBJISGV-UHFFFAOYSA-N,CID:190,pubchem
-Guanine,C5H5N5O,N=c1nc(O)c2nc[nH]c2[nH]1,UYTPUPDQBNUYGX-UHFFFAOYSA-N,CID:135398634,pubchem
-Cytosine,C4H5N3O,N=c1ccnc(O)[nH]1,OPTASPLRGRRNAP-UHFFFAOYSA-N,CID:597,pubchem
-Thymine,C5H5N2O,Cc1cnc(O)nc1O,RWQNBRDOKXIBIV-UHFFFAOYSA-N,CID:1135,pubchem
-Uracil,C4H3N2O,Oc1ccnc(O)n1,ISAKRJDGNUQOIC-UHFFFAOYSA-N,CID:1174,pubchem
-Adenosine,C10H12N5O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OIRDTQYFTABQOQ-KQYNXXCUSA-N,CID:60961,pubchem
-Guanosine,C10H12N5O,N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,NYHBQMYGNKIUIF-UUOKFMHZSA-N,CID:135398635,pubchem
-Cytidine,C9H12N3O,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1,UHDGCWIWMRVCDJ-XVFCMESISA-N,CID:6175,pubchem
-Uridine,C9H11N2O,O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,DRTQHJPVMGBUCF-XVFCMESISA-N,CID:6029,pubchem
-AMP,C10H14N5O7P,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,UDMBCSSLTHHNCD-KQYNXXCUSA-N,CID:6083,pubchem
-ADP,C10H14N5O10P,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,XTWYTFMLZFPYCI-KQYNXXCUSA-N,CID:6022,pubchem
-ATP,C10H15N5O13P,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,CID:5957,pubchem
-GMP,C10H14N5O8P,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,RQFCJASXJCIDSX-UUOKFMHZSA-N,CID:135398631,pubchem
-GDP,C10H14N5O11P,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,QGWNDRXFNXRZMB-UUOKFMHZSA-N,CID:135398619,pubchem
-GTP,C10H15N5O14P,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,XKMLYUALXHKNFT-UUOKFMHZSA-N,CID:135398633,pubchem
-CMP,C9H14N3O8P,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,IERHLVCPSMICTF-XVFCMESISA-N,CID:6131,pubchem
-CDP,C9H14N3O11P,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,ZWIADYZPOWUWEW-XVFCMESISA-N,CID:6132,pubchem
-CTP,C9H15N3O14P,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,PCDQPRRSZKQHHS-XVFCMESISA-N,CID:6176,pubchem
-UMP,C9H13N2O9P,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,DJJCXFVJDGTHFX-XVFCMESISA-N,CID:6030,pubchem
-UDP,C9H13N2O12P,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,XCCTYIAWTASOJW-XVFCMESISA-N,CID:6031,pubchem
-UTP,C9H14N2O15P,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,PGAVKCOVUIYSFO-XVFCMESISA-N,CID:6133,pubchem
-NAD+,C21H26N7O14P,N=C(O)C1CCCN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1,BAWFJGJZGIEFAR-NNYOXOHSSA-N,CID:5892,pubchem
-NADH,C21H28N7O14P,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,BOPGDPNILDQYTO-NNYOXOHSSA-N,CID:439153,pubchem
-NADP+,C21H27N7O17P,N=C(O)C1CCCN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1,XJLXINKUBYWONI-NNYOXOHSSA-N,CID:5885,pubchem
-NADPH,C21H29N7O17P,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,ACFIXJIJDZMPPO-NNYOXOHSSA-N,CID:5884,pubchem
-FAD,C27H32N9O15P,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,VWWQXMAJTJZDQX-UYBVJOGSSA-N,CID:643975,pubchem
-FMN,C17H21N4O9P,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,FVTCRASFADXXNN-SCRDCRAPSA-N,CID:643976,pubchem
-Coenzyme A,C21H36N7O16P3S,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,RGJOEKWQDUBAIZ-IBOSZNHHSA-N,CID:87642,pubchem
-Pantothenic acid,C9H16NO,CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O,GHOKWGTUZJEAQD-ZETCQYMHSA-N,CID:6613,pubchem
-Riboflavin,C17H19N4O,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,AUNGANRZJHBGPY-SCRDCRAPSA-N,CID:493570,pubchem
-Niacin,C6H4NO,O=C(O)c1cccnc1,PVNIIMVLHYAWGP-UHFFFAOYSA-N,CID:938,pubchem
-Fructose,C6H11O,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,LKDRXBCSQODPBY-VRPWFDPXSA-N,CID:2723872,pubchem
-Mannose,C6H11O,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,WQZGKKKJIJFFOK-QTVWNMPRSA-N,CID:18950,pubchem
-Mannose-6-phosphate,C6H13O9P,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,VFRROHXSMXFLSN-KVTDHHQDSA-N,CID:6101690,pubchem
-Ribose,C5H9O,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,SRBFZHDQGSBBOR-SOOFDHNKSA-N,CID:10975657,pubchem
-Glucosamine,C6H12NO,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MSWZFWKMSRAUBD-IVMDWMLBSA-N,CID:439213,pubchem
-N-acetylglucosamine,C8H14NO,CC(O)=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,MBLBDJOUHNCFQT-LXGUWJNJSA-N,CID:1738118,pubchem
-Choline,C5H13NO,[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],OEYIOHPDSNJKLS-UHFFFAOYSA-N,CID:305,pubchem
-Betaine,C5H10NO,[H]OC(=O)C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],KWIUHFFTVRNATP-UHFFFAOYSA-N,CID:247,pubchem
-Carnitine,C7H14NO,[H]OC(=O)C([H])([H])C([H])(O[H])C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],PHIQHXFUZVPYII-UHFFFAOYSA-N,CID:288,pubchem
-Phosphocholine,C5H14NO4P,[H]OP(=O)(O[H])OC([H])([H])C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],YHHSONZFOIEMCP-UHFFFAOYSA-O,CID:1014,pubchem
-Glycerol,C3H7O,OCC(O)CO,PEDCQBHIVMGVHV-UHFFFAOYSA-N,CID:753,pubchem
-Sorbitol,C6H13O,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,FBPFZTCFMRRESA-JGWLITMVSA-N,CID:5780,pubchem
-Inositol,C6H11O,OC1C(O)C(O)C(O)C(O)C1O,CDAISMWEOUEBRE-UHFFFAOYSA-N,CID:892,pubchem
-Cholesterol,C27H46O,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,HVYWMOMLDIMFJA-DPAQBDIFSA-N,CID:5997,pubchem
-Pantothenate,C9H21NO,CC(C)(CO)C(O)C(O)=NCCC(=O)O,GHOKWGTUZJEAQD-UHFFFAOYSA-M,CID:5191579,pubchem