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CHEBI:230198 - PS(20:2(11Z,14Z)/LTE4)

ChEBI IDCHEBI:230198
ChEBI NamePS(20:2(11Z,14Z)/LTE4)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H83N2O13PS
Net Charge0
Average Mass971.245
Monoisotopic Mass970.53535
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C49H83N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-47(55)61-37-41(38-62-65(59,60)63-39-42(50)48(56)57)64-49(58)43(51)40-66-45(44(52)33-32-35-46(53)54)34-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,22,24,26,28,30,34,41-45,52H,3-10,15-16,19-21,23,25,27,29,31-33,35-40,50-51H2,1-2H3,(H,53,54)(H,56,57)(H,59,60)/b13-11-,14-12-,18-17-,24-22-,28-26+,34-30+/t41-,42+,43+,44+,45-/m1/s1
InChIKeyXJKYATLOHDJNKU-CAIBDCSPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PS(20:2(11Z,14Z)/LTE4) (CHEBI:230198) is a leukotriene (CHEBI:25029)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl]oxy-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Manual XrefsDatabases
HMDB0282287HMDB