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

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episterol

	Properties	Image
MNX_ID	MNXM1370094
reference	chebi:23929
formula	C₂₈H₄₆O
global charge	0
mol weight	398.675
InChIKey	BTCAEOLDEYPGGE-JVAZTMFWSA-N
InChI	InChI=1S/C28H46O/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/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1
SMILES	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

MNX internals

InChI (mnx)	InChI=1/C28H46O/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/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,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@@H:22]([OH: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)	22
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:23929 chebi:23929 BTCAEOLDEYPGGE-JVAZTMFWSA-N	episterol (3beta,5alpha)-ergosta-7,24(28)-dien-3-ol 5alpha-ergosta-7,24(28)-dien-3beta-ol ergosta-7,24(28)-dien-3-ol
bigg.metabolite:epist biggM:epist	Episterol
hmdb:HMDB0006847 BTCAEOLDEYPGGE-JVAZTMFWSA-N	Episterol (1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol (3b,5a)-Ergosta-7,24(28)-dien-3-ol (3beta,5alpha)-Ergosta-7,24(28)-dien-3-ol (3beta,5alpha)-ergosta-7,24(28)-dien-3-ol 24-Methyl-5alpha-cholesta-7,24(28)-dien-3beta-ol 24-Methylene-5alpha-cholest-7-en-3beta-ol 24-Methylenecholesta-7,24(28)-dien-3beta-ol 5alpha-Ergosta-7,24(28)-dien-3beta-ol Episterin Episterol, (3beta)-isomer Ergosta-7,24(28)-dien-3-ol delta7,24(28)-Ergostadienol
kegg.compound:C15777 keggC:C15777 BTCAEOLDEYPGGE-JVAZTMFWSA-N	Episterol (3beta,5alpha)-Ergosta-7,24(28)-dien-3-ol
lipidmaps:LMST01030115 lipidmapsM:LMST01030115 BTCAEOLDEYPGGE-JVAZTMFWSA-N	Episterol 24-methylene-cholest-7-en-3beta-ol O ST 28:2
seed.compound:cpd14514 seedM:cpd14514 BTCAEOLDEYPGGE-JVAZTMFWSA-N	Episterol epist episterol
SLM:000000317 slm:000000317 BTCAEOLDEYPGGE-JVAZTMFWSA-N	episterol
metacyc.compound:EPISTEROL metacycM:EPISTEROL BTCAEOLDEYPGGE-JVAZTMFWSA-N	episterol 5a,9xi-ergosta-7,24(28)-dien-3beta-ol 9xi-episterol
hmdb:HMDB06847 biggM:M_epist keggC:M_C15777 seedM:M_cpd14514	secondary/obsolete/fantasy identifier