CHEBI:188084 - sodium chlorovulone III

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ChEBI Name sodium chlorovulone III
ChEBI ID CHEBI:188084
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H27O5.Na
Net Charge 0
Average Mass 370.421
Monoisotopic Mass 370.17562
InChI InChI=1S/C20H28O5.Na/c1-2-3-4-5-6-7-14-20(25)15-13-18(22)17(20)10-8-9-16(21)11-12-19(23)24;/h6-10,13,15-16,21,25H,2-5,11-12,14H2,1H3,(H,23,24);/q;+1/p-1/b7-6-,9-8+,17-10+;/t16-,20-;/m0./s1
InChIKey ICZJDNWGJZIQSG-CKLOKKQLSA-M
SMILES [Na+].O[C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C/C=C/[C@H](O)CCC([O-])=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing sodium chlorovulone III (CHEBI:188084) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name
sodium;(E,4R,7Z)-4-hydroxy-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
Manual Xrefs Databases
4446356 ChemSpider
LMFA03120020 LIPID MAPS
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