Igniaren A (CHEBI:201135)

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CHEBI:201135 - Igniaren A

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ChEBI ID	CHEBI:201135
ChEBI Name	Igniaren A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H46O2
Net Charge	0
Average Mass	438.696
Monoisotopic Mass	438.34978
SMILES	C=C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CCC4[C@H](C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChI	InChI=1S/C30H46O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,27,32H,3,9,11,13-17H2,1-2,4-8H3/t20-,21-,22?,23+,27+,28-,29+,30-/m0/s1
InChIKey	NNWAYAOFBKDQIA-XKLJGBPTSA-N

Species of Metabolite	Component	Source	Comments
Phellinus igniarius (ncbitaxon:40472)	-	PubMed (19557671)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Igniaren A (CHEBI:201135) is a bile acid (CHEBI:3098)

IUPAC Name
(4S,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13,14-tetramethyl-2,4,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

Manual Xrefs	Databases
28287135	ChemSpider