Pestalic acid D (CHEBI:214904)

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CHEBI:214904 - Pestalic acid D

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ChEBI ID	CHEBI:214904
ChEBI Name	Pestalic acid D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C18H26O5
Net Charge	0
Average Mass	322.401
Monoisotopic Mass	322.17802
SMILES	CCCCC/C=C/C1=CC(=O)C[C@@](O)(C/C=C(\C)C(=O)O)[C@@H]1O
InChI	InChI=1S/C18H26O5/c1-3-4-5-6-7-8-14-11-15(19)12-18(23,16(14)20)10-9-13(2)17(21)22/h7-9,11,16,20,23H,3-6,10,12H2,1-2H3,(H,21,22)/b8-7+,13-9+/t16-,18+/m1/s1
InChIKey	CFZKNIXHYHMVFM-CYJYWUSCSA-N

Species of Metabolite	Component	Source	Comments
Pestalotiopsis (ncbitaxon:37840)	-	PubMed (28463686)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Pestalic acid D (CHEBI:214904) is a hydroxy fatty acid (CHEBI:24654)

IUPAC Name
(E)-4-[(1S,2R)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

Manual Xrefs	Databases
78442159	ChemSpider