(+)-(2S,3S,4aS)-altenuene-2-acetoxy ester (CHEBI:219253)

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CHEBI:219253 - (+)-(2S,3S,4aS)-altenuene-2-acetoxy ester

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ChEBI ID	CHEBI:219253
ChEBI Name	(+)-(2S,3S,4aS)-altenuene-2-acetoxy ester
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Submitter	MetaboLights
Downloads	Molfile

Formula	C17H18O7
Net Charge	0
Average Mass	334.324
Monoisotopic Mass	334.10525
SMILES	COc1cc(O)c2c(c1)C1=C[C@H](OC(C)=O)[C@@H](O)C[C@]1(C)OC2=O
InChI	InChI=1S/C17H18O7/c1-8(18)23-14-6-11-10-4-9(22-3)5-12(19)15(10)16(21)24-17(11,2)7-13(14)20/h4-6,13-14,19-20H,7H2,1-3H3/t13-,14-,17-/m0/s1
InChIKey	KDFOBGDNUMYZQG-ZQIUZPCESA-N

Species of Metabolite	Component	Source	Comments
Alternaria alternata (ncbitaxon:5599)	-	PubMed (25261763)

ChEBI Ontology

Outgoing Relation(s)
	(+)-(2S,3S,4aS)-altenuene-2-acetoxy ester (CHEBI:219253) is a 2-benzopyran (CHEBI:38444)

IUPAC Name
[(2S,3S,4aS)-3,7-dihydroxy-9-methoxy-4a-methyl-6-oxo-3,4-dihydro-2H-benzo[c]chromen-2-yl] acetate

Manual Xrefs	Databases
78442322	ChemSpider