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

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5beta-pregnan-3,20-dione

	Properties	Image
MNX_ID	MNXM729569
reference	chebi:30154
formula	C₂₁H₃₂O₂
global charge	0
mol weight	316.485
InChIKey	XMRPGKVKISIQBV-XWOJZHJZSA-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/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
SMILES	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=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/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/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][CH2:4][C@@H:14]4[CH2:12][C:15](=[O: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)	9
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:30154 chebi:30154 XMRPGKVKISIQBV-XWOJZHJZSA-N	5beta-pregnan-3,20-dione (5BETA)-PREGNANE-3,20-DIONE 3,20-pregnanedione 5beta-Pregnane-3,20-dione 5beta-dihydroprogesterone 5beta-pregnane-3,20-dione
hmdb:HMDB0304221 XMRPGKVKISIQBV-XWOJZHJZSA-N	5-beta-pregnan-3,20 dione (1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one (5BETA)-PREGNANE-3,20-dione (5b)-PREGNANE-3,20-dione (5beta)-pregnane-3,20-dione 3,20-Pregnanedione 5b-Dihydroprogesterone 5b-Pregnan-3,20-dione 5beta-Dihydroprogesterone 5beta-Pregnan-3,20-dione 5beta-dihydroprogesterone 5beta-pregnan-3,20-dione
sabiork.compound:7949 sabiorkM:7949 kegg.compound:C05479 keggC:C05479 XMRPGKVKISIQBV-XWOJZHJZSA-N	5beta-Pregnane-3,20-dione
seed.compound:cpd03260 seedM:cpd03260 XMRPGKVKISIQBV-XWOJZHJZSA-N	5beta-Pregnane-3,20-dione 5-beta-pregnan-3,20 dione
metacyc.compound:CPD-5962 metacycM:CPD-5962 XMRPGKVKISIQBV-XWOJZHJZSA-N	5beta-pregnan-3,20 dione
SLM:000390130 slm:000390130 XMRPGKVKISIQBV-XWOJZHJZSA-N	5beta-pregnan-3,20-dione
lipidmaps:LMST02030146 lipidmapsM:LMST02030146 XMRPGKVKISIQBV-XWOJZHJZSA-N	5beta-pregnane-3,20-dione (5BETA)-PREGNANE-3,20-DIONE 3,20-pregnanedione 5beta-Pregnane-3,20-dione 5beta-dihydroprogesterone 5beta-pregnan-3,20-dione 5beta-pregnane-3,20-dione O2 ST 21:2
chebi:12180 chebi:2151 chebi:41572 keggC:M_C05479 seedM:M_cpd03260	secondary/obsolete/fantasy identifier