Ganocasuarin B (CHEBI:215170)

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CHEBI:215170 - Ganocasuarin B

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ChEBI ID	CHEBI:215170
ChEBI Name	Ganocasuarin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H50O5
Net Charge	0
Average Mass	490.725
Monoisotopic Mass	490.36582
SMILES	C/C(=C\CC[C@@H](C)[C@H]1C[C@@](C)(O)C2=C3[C@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C)CO
InChI	InChI=1S/C30H50O5/c1-18(17-31)9-8-10-19(2)20-16-29(7,34)25-24-21(32)15-22-26(3,4)23(33)11-12-28(22,6)30(24,35)14-13-27(20,25)5/h9,19-23,31-35H,8,10-17H2,1-7H3/b18-9+/t19-,20-,21-,22+,23+,27-,28+,29-,30-/m1/s1
InChIKey	GQTPJOWTKSDIOQ-RYENBMNQSA-N

Species of Metabolite	Component	Source	Comments
Ganoderma casuarinicola (ncbitaxon:2057914)	-	PubMed (31855780)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Ganocasuarin B (CHEBI:215170) is a bile acid (CHEBI:3098)

IUPAC Name
(3S,5S,7R,9S,10S,13R,15R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,15-pentamethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-3,7,9,15-tetrol

Manual Xrefs	Databases
113385758	ChemSpider