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

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Episterone

	Properties	Image
MNX_ID	MNXM11497
reference	chebi:182761
formula	C₂₈H₄₄O
global charge	0
mol weight	396.659
InChIKey	XFPWUGLDJACLNZ-GZTYTQPTSA-N
InChI	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,24-,25+,26+,27+,28-/m1/s1
SMILES	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

MNX internals

InChI (mnx)	InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,24-,25+,26+,27+,28-/m1/s1
SMILES (mnx)	[CH3:1][CH:18]([CH3:2])[C:19](=[CH2:3])[CH2:7][CH2:8][C@@H:20]([CH3:4])[C@H:24]1[CH2:11][CH2:12][C@H:25]2[C:23]3=[CH:10][CH2:9][C@H:21]4[CH2:17][C:22](=[O:29])[CH2:13][CH2:15][C@:27]4([CH3:5])[C@H:26]3[CH2:14][CH2:16][C@:28]12[CH3:6]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:182761 chebi:182761 XFPWUGLDJACLNZ-GZTYTQPTSA-N	Episterone (5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
kegg.compound:C22122 keggC:C22122 XFPWUGLDJACLNZ-GZTYTQPTSA-N	Episterone 5alpha-Ergosta-7,24(28)-dien-3-one
metacyc.compound:CPD-12910 metacycM:CPD-12910 seed.compound:cpd23632 seedM:cpd23632 XFPWUGLDJACLNZ-GZTYTQPTSA-N	episterone ergosta-7,24(28)-dien-3-one, (5alpha)-
keggC:M_C22122 seedM:M_cpd23632	secondary/obsolete/fantasy identifier