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CHEBI:230269 - PG(LTE4/a-21:0)

ChEBI IDCHEBI:230269
ChEBI NamePG(LTE4/a-21:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H90NO13PS
Net Charge0
Average Mass976.305
Monoisotopic Mass975.58705
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C50H90NO13PS/c1-4-6-7-8-9-10-11-17-20-23-26-29-34-47(46(54)33-31-35-48(55)56)66-41-45(51)50(58)61-39-44(40-63-65(59,60)62-38-43(53)37-52)64-49(57)36-30-27-24-21-18-15-13-12-14-16-19-22-25-28-32-42(3)5-2/h9-10,17,20,23,26,29,34,42-47,52-54H,4-8,11-16,18-19,21-22,24-25,27-28,30-33,35-41,51H2,1-3H3,(H,55,56)(H,59,60)/b10-9-,20-17-,26-23+,34-29+/t42?,43-,44+,45-,46-,47+/m0/s1
InChIKeyZEILIQZUHBYAPR-KXWLNYPKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(LTE4/a-21:0) (CHEBI:230269) is a leukotriene (CHEBI:25029)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylicosanoyloxy)propoxy]-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Manual XrefsDatabases
HMDB0270876HMDB
117225434ChemSpider