Cystodienoic acid (CHEBI:216509)

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CHEBI:216509 - Cystodienoic acid

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ChEBI ID	CHEBI:216509
ChEBI Name	Cystodienoic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C20H32O5
Net Charge	0
Average Mass	352.471
Monoisotopic Mass	352.22497
SMILES	C/C(=C\C(=O)O)CC[C@@H]1C(C(C)(C)O)CC[C@@]1(C)C/C=C(\C)C(=O)O
InChI	InChI=1S/C20H32O5/c1-13(12-17(21)22)6-7-16-15(19(3,4)25)9-11-20(16,5)10-8-14(2)18(23)24/h8,12,15-16,25H,6-7,9-11H2,1-5H3,(H,21,22)(H,23,24)/b13-12+,14-8+/t15?,16-,20-/m1/s1
InChIKey	KPQXJVQFJZUGRC-OYMROJHFSA-N

Species of Metabolite	Component	Source	Comments
Cystobacter (ncbitaxon:42)	-	PubMed (25690355)

ChEBI Ontology

Outgoing Relation(s)
	Cystodienoic acid (CHEBI:216509) is a sesquiterpenoid (CHEBI:26658)

IUPAC Name
(E)-5-[(1R,2S)-2-[(E)-3-carboxybut-2-enyl]-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-3-methylpent-2-enoic acid

Manual Xrefs	Databases
58825880	ChemSpider