Acetyl botryenaloate (CHEBI:200763)

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CHEBI:200763 - Acetyl botryenaloate

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ChEBI ID	CHEBI:200763
ChEBI Name	Acetyl botryenaloate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C17H24O5
Net Charge	0
Average Mass	308.374
Monoisotopic Mass	308.16237
SMILES	CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C(=O)O
InChI	InChI=1S/C17H24O5/c1-9-6-12(22-10(2)19)14-13(11(9)7-18)17(5,15(20)21)8-16(14,3)4/h7,9,12,14H,6,8H2,1-5H3,(H,20,21)/t9-,12+,14-,17+/m1/s1
InChIKey	WJDMOSUZDQFRMJ-QJKURVHFSA-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)
	Acetyl botryenaloate (CHEBI:200763) is a dicarboxylic acid (CHEBI:35692)

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

Manual Xrefs	Databases
78440088	ChemSpider