Botcinic acid (CHEBI:207504)

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CHEBI:207504 - Botcinic acid

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ChEBI ID	CHEBI:207504
ChEBI Name	Botcinic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C20H34O8
Net Charge	0
Average Mass	402.484
Monoisotopic Mass	402.22537
SMILES	CCCC[C@H](O)/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H](O)[C@@](C)([C@@H](O)[C@@H](C)C(=O)O)O[C@H]1C
InChI	InChI=1S/C20H34O8/c1-6-7-8-14(21)9-10-15(22)27-16-11(2)17(23)20(5,28-13(16)4)18(24)12(3)19(25)26/h9-14,16-18,21,23-24H,6-8H2,1-5H3,(H,25,26)/b10-9+/t11-,12-,13+,14+,16-,17+,18+,20+/m1/s1
InChIKey	XGNHXARWXKZZNY-HZVPPPABSA-N

Species of Metabolite	Component	Source	Comments
Botrytis cinerea (ncbitaxon:40559)	-	PubMed (16643065)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Botcinic acid (CHEBI:207504) is a 3-hydroxy carboxylic acid (CHEBI:61355)

IUPAC Name
(2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-5-[(E,4S)-4-hydroxyoct-2-enoyl]oxy-2,4,6-trimethyloxan-2-yl]-2-methylpropanoic acid

Manual Xrefs	Databases
9684402	ChemSpider