3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate (CHEBI:202310)

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CHEBI:202310 - 3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate

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ChEBI ID	CHEBI:202310
ChEBI Name	3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C35H50O4
Net Charge	0
Average Mass	534.781
Monoisotopic Mass	534.37091
SMILES	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=C[C@H](OC(=O)c4ccccc4)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChI	InChI=1S/C35H50O4/c1-22(2)23(3)12-13-24(4)28-14-15-29-27-20-31(39-32(37)25-10-8-7-9-11-25)35(38)21-26(36)16-19-34(35,6)30(27)17-18-33(28,29)5/h7-13,20,22-24,26,28-31,36,38H,14-19,21H2,1-6H3/b13-12+/t23-,24+,26-,28+,29?,30?,31-,33+,34+,35-/m0/s1
InChIKey	QPEMNZQKGBYUMV-LQMRAOCTSA-N

Species of Metabolite	Component	Source	Comments
Agaricus blazei (ncbitaxon:79798)	-	PubMed (21240679)

ChEBI Ontology

Outgoing Relation(s)
	3b,5a,6a-Trihydroxyergosta-7,22-diene 6-O-benzoate (CHEBI:202310) is a ergostanoid (CHEBI:50403)

IUPAC Name
[(3S,5R,6S,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate

Manual Xrefs	Databases
78436848	ChemSpider