Igniarine (CHEBI:220903)

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CHEBI:220903 - Igniarine

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ChEBI ID	CHEBI:220903
ChEBI Name	Igniarine
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H44O3
Net Charge	0
Average Mass	452.679
Monoisotopic Mass	452.32905
SMILES	Cc1coc(C(=O)C(C)[C@@H]2CC[C@]3(C)C4=C(CC[C@@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)C2CC4)c1
InChI	InChI=1S/C30H44O3/c1-18-16-23(33-17-18)26(32)19(2)20-10-14-30(7)22-8-9-24-27(3,4)25(31)12-13-28(24,5)21(22)11-15-29(20,30)6/h16-17,19-20,24-25,31H,8-15H2,1-7H3/t19?,20-,24?,25-,28+,29-,30+/m0/s1
InChIKey	BRGPOTGGFUVACV-ILCZTSEPSA-N

Species of Metabolite	Component	Source	Comments
Phellinus igniarius (ncbitaxon:40472)	-	PubMed (29232973)

ChEBI Ontology

Outgoing Relation(s)
	Igniarine (CHEBI:220903) is a triterpenoid (CHEBI:36615)

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

Manual Xrefs	Databases
78439913	ChemSpider