Inonotusane A (CHEBI:219241)

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CHEBI:219241 - Inonotusane A

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ChEBI ID	CHEBI:219241
ChEBI Name	Inonotusane A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H50O3
Net Charge	0
Average Mass	458.727
Monoisotopic Mass	458.37600
SMILES	CC(C)(O)[C@@H]1CC[C@H]([C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC4)[C@@H]1O
InChI	InChI=1S/C30H50O3/c1-26(2)23-11-10-21-20(28(23,5)15-14-24(26)31)13-17-29(6)19(12-16-30(21,29)7)18-8-9-22(25(18)32)27(3,4)33/h18-19,22-25,31-33H,8-17H2,1-7H3/t18-,19-,22-,23+,24+,25+,28-,29-,30+/m1/s1
InChIKey	GYYKDEKKJBJCPY-VBCKEHDLSA-N

Species of Metabolite	Component	Source	Comments
Inonotus obliquus (ncbitaxon:167356)	-	PubMed (25542686)

ChEBI Ontology

Outgoing Relation(s)
	Inonotusane A (CHEBI:219241) is a triterpenoid (CHEBI:36615)

IUPAC Name
(3S,5R,10S,13R,14R,17R)-17-[(1R,2S,3R)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol