CHEBI:184586 - 12-cys-9-nitro-octadecenoic acid

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ChEBI Name 12-cys-9-nitro-octadecenoic acid
ChEBI ID CHEBI:184586
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H38N2O6S
Net Charge 0
Average Mass 446.600
Monoisotopic Mass 446.24506
InChI InChI=1S/C21H38N2O6S/c1-2-3-4-9-12-18(30-16-19(22)21(26)27)15-14-17(23(28)29)11-8-6-5-7-10-13-20(24)25/h14,18-19H,2-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/b17-14+/t18?,19-/m1/s1
InChIKey ZLHMTQRLEBHTLQ-FXCXZOJLSA-N
SMILES S(C(CCCCCC)C/C=C(/[N+]([O-])=O)\CCCCCCCC(O)=O)C[C@@H](N)C(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 12-cys-9-nitro-octadecenoic acid (CHEBI:184586) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name
(E)-12-[(2S)-2-amino-2-carboxyethyl]sulanyl-9-nitrooctadec-9-enoic acid
Manual Xrefs Databases
113369151 ChemSpider
LMFA01120011 LIPID MAPS
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