methyl acetyl botryenaloate (CHEBI:213476)

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CHEBI:213476 - methyl acetyl botryenaloate

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ChEBI ID	CHEBI:213476
ChEBI Name	methyl acetyl botryenaloate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C18H26O5
Net Charge	0
Average Mass	322.401
Monoisotopic Mass	322.17802
SMILES	COC(=O)[C@@]1(C)CC(C)(C)[C@H]2C1=C(C=O)[C@H](C)C[C@@H]2OC(C)=O
InChI	InChI=1S/C18H26O5/c1-10-7-13(23-11(2)20)15-14(12(10)8-19)18(5,16(21)22-6)9-17(15,3)4/h8,10,13,15H,7,9H2,1-6H3/t10-,13+,15-,18+/m1/s1
InChIKey	DTOKLDYIEIAPKT-NQQLIQJQSA-N

Species of Metabolite	Component	Source	Comments
Botrytis cinerea (ncbitaxon:40559)	-	DOI (10.1016/0031-9422(95)00643-5)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	methyl acetyl botryenaloate (CHEBI:213476) is a dicarboxylic acid (CHEBI:35692)

IUPAC Name
methyl (1S,3aS,4S,6R)-4-acetyloxy-7-ormyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate

Manual Xrefs	Databases
78440372	ChemSpider