MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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pregnenolone

	Properties	Image
MNX_ID	MNXM735193
reference	chebi:16581
formula	C₂₁H₃₂O₂
global charge	0
mol weight	316.485
InChIKey	ORNBQBCIOKFOEO-QGVNFLHTSA-N
InChI	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
SMILES	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
SMILES (mnx)	[CH3:1][C:13]([C@H:17]1[CH2:6][CH2:7][C@H:18]2[C@@H:16]3[CH2:5][CH:4]=[C:14]4[CH2:12][C@@H:15]([OH:23])[CH2:8][CH2:10][C@:20]4([CH3:2])[C@H:19]3[CH2:9][CH2:11][C@:21]12[CH3:3])=[O:22]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	31
in models (compartimentalized)	21

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-193103 reactomeM:R-ALL-193103 reactome:R-ALL-193164 reactomeM:R-ALL-193164 CHEBI:16581 chebi:16581 ORNBQBCIOKFOEO-QGVNFLHTSA-N	pregnenolone (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE 3beta-Hydroxypregn-5-en-20-one 3beta-hydroxypregn-5-en-20-one 5-Pregnen-3beta-ol-20-one Pregnenolone
kegg.drug:D00143 keggD:D00143 ORNBQBCIOKFOEO-QGVNFLHTSA-N	Pregnenolone (JAN/INN)
hmdb:HMDB0000253 ORNBQBCIOKFOEO-QGVNFLHTSA-N	Pregnenolone (3BETA)-3-HYDROXYPREGN-5-en-20-one (3b)-3-HYDROXYPREGN-5-en-20-one (3beta)-3-hydroxypregn-5-en-20-one 1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one 1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone 3b-Hydroxypregn-5-en-20-one 3beta-Hydroxypregn-5-en-20-one 3beta-hydroxypregn-5-en-20-one 5 Pregnen 3 beta ol 20 one 5-Pregnen-3-beta-ol-20-one 5-Pregnen-3b-ol-20-one 5-Pregnen-3beta-ol-20-one
seed.compound:cpd01342 seedM:cpd01342 ORNBQBCIOKFOEO-QGVNFLHTSA-N	Pregnenolone 1-[(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16, 17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)]ethanone 3-beta-hydroxypregn-5-en-20-one 3beta-Hydroxypregn-5-en-20-one 3beta-hydroxypregn-5-en-20-one 5-Pregnen-3beta-ol-20-one 5-pregnen-3-beta-ol-20-one pregnenolone
sabiork.compound:5908 sabiorkM:5908 kegg.compound:C01953 keggC:C01953 ORNBQBCIOKFOEO-QGVNFLHTSA-N	Pregnenolone 3beta-Hydroxypregn-5-en-20-one 5-Pregnen-3beta-ol-20-one
lipidmaps:LMST02030088 lipidmapsM:LMST02030088 ORNBQBCIOKFOEO-QGVNFLHTSA-N	Pregnenolone 3beta-hydroxypregn-5-en-20-one O2 ST 21:2
bigg.metabolite:prgnlone biggM:prgnlone ORNBQBCIOKFOEO-QGVNFLHTSA-N	Prgnlone c
SLM:000000993 slm:000000993 ORNBQBCIOKFOEO-QGVNFLHTSA-N	pregnenolone
vmhM:prgnlone vmhmetabolite:prgnlone ORNBQBCIOKFOEO-QGVNFLHTSA-N	pregnenolone 1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one
metacyc.compound:PREGNENOLONE metacycM:PREGNENOLONE ORNBQBCIOKFOEO-QGVNFLHTSA-N	pregnenolone 1-[(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16, 17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)]ethanone 3-beta-hydroxypregn-5-en-20-one 3beta-hydroxypregn-5-en-20-one 5-pregnen-3-beta-ol-20-one
hmdb:HMDB00253 chebi:14881 chebi:26241 chebi:45027 chebi:8388 chebi:86573 biggM:M_prgnlone keggC:M_C01953 keggD:M_D00143 seedM:M_cpd01342 vmhM:M_prgnlone	secondary/obsolete/fantasy identifier