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

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3alpha,20alpha-dihydroxy-5beta-pregnane

	Properties	Image
MNX_ID	MNXM1364379
reference	chebi:8387
formula	C₂₁H₃₆O₂
global charge	0
mol weight	320.517
InChIKey	YWYQTGBBEZQBGO-BERLURQNSA-N
InChI	InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1
SMILES	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1
SMILES (mnx)	[CH3:1][C@@H:13]([C@H:17]1[CH2:6][CH2:7][C@H:18]2[C@@H:16]3[CH2:5][CH2:4][C@@H: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])[OH:22]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:8387 chebi:8387 YWYQTGBBEZQBGO-BERLURQNSA-N	3alpha,20alpha-dihydroxy-5beta-pregnane (1S,2S,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,5-diol (3a,5b,20S)-Pregnane-3,20-diol 3a,20a-Dihydroxy-5b-pregnane 5b-Pregnane-3a,20a-diol 5beta-Pregnane-3alpha,20 alpha-diol 5beta-Pregnane-3alpha,20alpha-diol Diol Pregnandiol Pregnanediol
lipidmaps:LMST02030264 lipidmapsM:LMST02030264 YWYQTGBBEZQBGO-BERLURQNSA-N	20alpha-Pregnanediol 5beta-Pregnane-3alpha,20alpha-diol O2 ST 21:0
seed.compound:cpd03265 seedM:cpd03265 YWYQTGBBEZQBGO-BERLURQNSA-N	Diol 5beta-Pregnane-3alpha,20alpha-diol Pregnandiol Pregnanediol pregnanediol
kegg.drug:D00189 keggD:D00189 YWYQTGBBEZQBGO-BERLURQNSA-N	Pregnanediol (JAN) Diol (TN)
hmdb:HMDB0004025 YWYQTGBBEZQBGO-BERLURQNSA-N	Pregnanediol (1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol (3alpha,5beta,20S)-Pregnane-3,20-diol (3alpha,5beta,20S)-pregnane-3,20-diol 3alpha,20alpha-Dihydroxy-5beta-pregnane 3alpha,20alpha-dihydroxy-5beta-pregnane 5b-Pregnane-3a,20a-diol 5beta-Pregnane-3alpha,20alpha-diol 5beta-Pregnanediol 5beta-pregnane-3alpha,20alpha-diol 5beta-pregnanediol Diol Pregnandiol
sabiork.compound:7954 sabiorkM:7954 YWYQTGBBEZQBGO-BERLURQNSA-N	Pregnanediol 3alpha-Hydroxy-5beta-pregnan-20-ol 5beta-Pregnan-3alpha,20alpha-diol 5beta-Pregnane-3alpha,20alpha-diol Pregnandiol
kegg.compound:C05484 keggC:C05484 YWYQTGBBEZQBGO-BERLURQNSA-N	Pregnanediol 5beta-Pregnane-3alpha,20alpha-diol Diol Pregnandiol
metacyc.compound:PREGNANEDIOL metacycM:PREGNANEDIOL YWYQTGBBEZQBGO-BERLURQNSA-N	pregnanediol (3alpha,5beta,20S)-pregnane-3,20-diol 3alpha,20alpha-dihydroxy-5beta-pregnane 5beta-Pregnane-3alpha,20alpha-diol pregnandiol
hmdb:HMDB0005943 hmdb:HMDB04025 hmdb:HMDB05943 keggC:M_C05484 keggD:M_D00189 seedM:M_cpd03265	secondary/obsolete/fantasy identifier