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

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5alpha-pregnane-3,20-dione

	Properties	Image
MNX_ID	MNXM726449
reference	chebi:28952
formula	C₂₁H₃₂O₂
global charge	0
mol weight	316.485
InChIKey	XMRPGKVKISIQBV-BJMCWZGWSA-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+/m0/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+/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][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)	14
in models (compartimentalized)	8

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28952 chebi:28952 XMRPGKVKISIQBV-BJMCWZGWSA-N	5alpha-pregnane-3,20-dione 3,20-allopregnanedione 3,20-dioxo-5alpha-pregnane 5-alpha-dihydroprogesterone 5alpha-Dihydroprogesterone 5alpha-Pregnane-3,20-dione 5alpha-dihydroprogesterone
hmdb:HMDB0003759 XMRPGKVKISIQBV-BJMCWZGWSA-N	5a-Pregnane-3,20-dione (1S,2S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one 3,20 Allopregnanedione 3,20-Allopregnanedione 3,20-Allopregnanedione, (5alpha)-isomer 3,20-Allopregnanedione, (5beta,13alpha,17alpha)-isomer 3,20-Dioxo-5a-pregnane 3,20-Dioxo-5alpha-pregnane 5 alpha Dihydroprogesterone 5 alpha Pregnane 3,20 dione 5 alpha Pregnanedione 5 alpha-Dihydroprogesterone 5 alpha-Pregnane-3,20-dione 5 beta Dihydroprogesterone 5 beta Pregnane 3,20 dione 5 beta-Pregnane-3,20-dione 5-a-Dihydroprogesterone 5-alpha-Dihydroprogesterone 5-alpha-Pregnane-3,20-dione 5-alpha-Pregnanedione 5-alpha-dihydroprogesterone 5-beta-Dihydroprogesterone 5a-Dihydroprogesterone 5a-Pregnan-3,20-dione 5a-pregnane-3,20-dione 5alpha DHP 5alpha Pregnane 3,20 dione 5alpha-DHP 5alpha-Dihydroprogesterone 5alpha-Pregnan-3,20-dione 5alpha-Pregnane-3,20-dione 5alpha-dihydroprogesterone 5b-Pregnane-3,20-dione 5beta DHP 5beta-DHP 5beta-Pregnane-3,20-dione Allopregnan-3,20-dione Pregnane-3,20-dione
bigg.metabolite:C03681 biggM:C03681 XMRPGKVKISIQBV-BJMCWZGWSA-N	5alpha-Pregnane-3,20-dione
vmhM:C03681 vmhmetabolite:C03681 XMRPGKVKISIQBV-BJMCWZGWSA-N	5alpha-Pregnane-3,20-dione (1S,2S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one
seed.compound:cpd02312 seedM:cpd02312 XMRPGKVKISIQBV-BJMCWZGWSA-N	5alpha-Pregnane-3,20-dione 3,20-allopregnanedione 3,20-dioxo-5-alpha-pregnane 5-alpha-dihydroprogesterone 5-alpha-pregnane-3,20-dione 5alpha-Dihydroprogesterone
sabiork.compound:6790 sabiorkM:6790 kegg.compound:C03681 keggC:C03681 XMRPGKVKISIQBV-BJMCWZGWSA-N	5alpha-Pregnane-3,20-dione 5alpha-Dihydroprogesterone
metacyc.compound:CPD-293 metacycM:CPD-293 XMRPGKVKISIQBV-BJMCWZGWSA-N	5alpha-dihydroprogesterone 3,20-allopregnanedione 3,20-dioxo-5alpha-pregnane 5alpha-pregnane-3,20-dione
SLM:000485382 slm:000485382 XMRPGKVKISIQBV-BJMCWZGWSA-N	5alpha-pregnane-3,20-dione
lipidmaps:LMST02030170 lipidmapsM:LMST02030170 XMRPGKVKISIQBV-BJMCWZGWSA-N	5alpha-pregnane-3,20-dione 3,20-allopregnanedione 3,20-dioxo-5alpha-pregnane 5-alpha-dihydroprogesterone 5alpha-Pregnane-3,20-dione 5alpha-dihydroprogesterone 5alpha-pregnane-3,20-dione O2 ST 21:2
hmdb:HMDB03759 chebi:12175 chebi:20657 chebi:2144 biggM:M_C03681 keggC:M_C03681 seedM:M_cpd02312 vmhM:M_C03681	secondary/obsolete/fantasy identifier