CHEBI:184610 - 14,15-HxA3-D(11S)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 14,15-HxA3-D(11S)
ChEBI ID CHEBI:184610
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H42N2O7S
Net Charge 0
Average Mass 514.680
Monoisotopic Mass 514.27127
InChI InChI=1S/C25H42N2O7S/c1-2-3-9-13-21(29)22(35-18-20(26)25(34)27-17-24(32)33)16-15-19(28)12-10-7-5-4-6-8-11-14-23(30)31/h4,6-7,10,15-16,19-22,28-29H,2-3,5,8-9,11-14,17-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,10-7-,16-15+/t19-,20-,21-,22+/m0/s1
InChIKey PPVZAWNVARPNML-FSHNSKAYSA-N
SMILES S([C@@H]([C@@H](O)CCCCC)/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(O)=O)C[C@H](N)C(=O)NCC(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 14,15-HxA3-D(11S) (CHEBI:184610) is a hydroxy fatty acid (CHEBI:24654)
14,15-HxA3-D(11S) (CHEBI:184610) is a polyunsaturated fatty acid (CHEBI:26208)
IUPAC Name
(5Z,8Z,11S,12E,14R,15S)-14-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulanyl-11,15-dihydroxyicosa-5,8,12-trienoic acid
Manual Xrefs Databases
113369450 ChemSpider
LMFA03090009 LIPID MAPS
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