Neoergosterol (CHEBI:224084)

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CHEBI:224084 - Neoergosterol

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ChEBI ID	CHEBI:224084
ChEBI Name	Neoergosterol
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C27H40O
Net Charge	0
Average Mass	380.616
Monoisotopic Mass	380.30792
SMILES	CC(C)[C@@H](C)/C=C/[C@@H](C)C1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4
InChI	InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19+,21-,25?,26-,27+/m0/s1
InChIKey	MNMJPUHGVUDRCV-PBUYBTHQSA-N

Species of Metabolite	Component	Source	Comments
Phycomyces blakesleeanus (ncbitaxon:4837)	-	PubMed (9868149)

ChEBI Ontology

Outgoing Relation(s)
	Neoergosterol (CHEBI:224084) is a cholestanoid (CHEBI:50401)

IUPAC Name
(3S,13R,14R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

Manual Xrefs	Databases
78436179	ChemSpider