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CHEBI:231126 - PG(a-25:0/LTE4)

ChEBI IDCHEBI:231126
ChEBI NamePG(a-25:0/LTE4)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H98NO13PS
Net Charge0
Average Mass1032.413
Monoisotopic Mass1031.64965
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C54H98NO13PS/c1-4-6-7-8-9-10-11-21-24-27-30-33-38-51(50(58)37-35-39-52(59)60)70-45-49(55)54(62)68-48(44-67-69(63,64)66-42-47(57)41-56)43-65-53(61)40-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-46(3)5-2/h9-10,21,24,27,30,33,38,46-51,56-58H,4-8,11-20,22-23,25-26,28-29,31-32,34-37,39-45,55H2,1-3H3,(H,59,60)(H,63,64)/b10-9-,24-21-,30-27+,38-33+/t46?,47-,48+,49-,50-,51+/m0/s1
InChIKeyYNRHUGPKSWILDF-XPUXNRHLSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(a-25:0/LTE4) (CHEBI:231126) is a leukotriene (CHEBI:25029)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(22-methyltetracosanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Manual XrefsDatabases
HMDB0270979HMDB
117225503ChemSpider