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CHEBI:184798 - 9-Cys-12-nitro-octadecenoic acid

ChEBI IDCHEBI:184798
ChEBI Name9-Cys-12-nitro-octadecenoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H38N2O6S
Net Charge0
Average Mass446.610
Monoisotopic Mass446.24506
SMILESCCCCCC/C(=C\CC(CCCCCCCC(=O)O)SC[C@H](N)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C21H38N2O6S/c1-2-3-4-8-11-17(23(28)29)14-15-18(30-16-19(22)21(26)27)12-9-6-5-7-10-13-20(24)25/h14,18-19H,2-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/b17-14+/t18?,19-/m0/s1
InChIKeyYMJWRQDWULDWDN-OBYCOHDZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
9-Cys-12-nitro-octadecenoic acid (CHEBI:184798) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(E)-9-[(2R)-2-amino-2-carboxyethyl]sulanyl-12-nitrooctadec-11-enoic acid
Manual XrefsDatabases
113369153ChemSpider
LMFA01120013LIPID MAPS