Calvatianone (CHEBI:224823)

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CHEBI:224823 - Calvatianone

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ChEBI ID	CHEBI:224823
ChEBI Name	Calvatianone
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C29H44O4
Net Charge	0
Average Mass	456.667
Monoisotopic Mass	456.32396
SMILES	COC(=O)C[C@]12OC3=CC(=O)CC[C@]3(C)[C@H]1CC[C@]1(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]12
InChI	InChI=1S/C29H44O4/c1-18(2)19(3)8-9-20(4)22-10-11-23-27(22,5)15-13-24-28(6)14-12-21(30)16-25(28)33-29(23,24)17-26(31)32-7/h8-9,16,18-20,22-24H,10-15,17H2,1-7H3/b9-8+/t19-,20+,22+,23+,24+,27+,28+,29+/m0/s1
InChIKey	FGUKGJRUVSIHLF-NXTOIGCTSA-N

Species of Metabolite	Component	Source	Comments
Calvatia (ncbitaxon:68761)	-	PubMed (32940037)

ChEBI Ontology

Outgoing Relation(s)
	Calvatianone (CHEBI:224823) is a sesquiterpenoid (CHEBI:26658)

IUPAC Name
methyl 2-[(3R,3aR,5aR,5bR,10aR,10bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5b-dimethyl-8-oxo-2,3,4,5,5a,6,7,10b-octahydro-1H-indeno[4,5-b][1]benzouran-10a-yl]acetate