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

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pregn-5-ene-3,20-dione

	Properties	Image
MNX_ID	MNXM6391
reference	chebi:63837
formula	C₂₁H₃₀O₂
global charge	0
mol weight	314.469
InChIKey	MNRHZPCIEGLWGK-LEKSSAKUSA-N
InChI	InChI=1S/C21H30O2/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/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
SMILES	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C21H30O2/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/h4,16-19H,5-12H2,1-3H3/t16-,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: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)	2
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-196344 reactomeM:R-ALL-196344 CHEBI:63837 chebi:63837 MNRHZPCIEGLWGK-LEKSSAKUSA-N	pregn-5-ene-3,20-dione 5-pregnene-3,20-dione
bigg.metabolite:M02760 biggM:M02760 MNRHZPCIEGLWGK-LEKSSAKUSA-N	Pregn-5-Ene-3,20-Dione
vmhM:M02760 vmhmetabolite:M02760 MNRHZPCIEGLWGK-LEKSSAKUSA-N	Pregn-5-Ene-3,20-Dione (1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-one
lipidmaps:LMST02030299 lipidmapsM:LMST02030299 MNRHZPCIEGLWGK-LEKSSAKUSA-N	isoprogesterone O2 ST 21:3 pregn-5-ene-3,20-dione
seed.compound:cpd26604 seedM:cpd26604 SLM:000390141 slm:000390141 MNRHZPCIEGLWGK-LEKSSAKUSA-N	pregn-5-ene-3,20-dione
hmdb:HMDB0062521 MNRHZPCIEGLWGK-LEKSSAKUSA-N	pregn-5-ene-3,20-dione (1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-one 5-Pregnene-3,20-dione
metacyc.compound:CPD66-28 metacycM:CPD66-28 MNRHZPCIEGLWGK-LEKSSAKUSA-N	pregn-5-ene-3,20-dione isoprogesterone
hmdb:HMDB62521 biggM:M_M02760 seedM:M_cpd26604 vmhM:M_M02760	secondary/obsolete/fantasy identifier