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CHEBI:230940 - PS(LTE4/22:5(4Z,7Z,10Z,13Z,16Z))

ChEBI IDCHEBI:230940
ChEBI NamePS(LTE4/22:5(4Z,7Z,10Z,13Z,16Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H81N2O13PS
Net Charge0
Average Mass993.251
Monoisotopic Mass992.51970
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](N)C(=O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C51H81N2O13PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-49(57)66-43(40-64-67(61,62)65-41-44(52)50(58)59)39-63-51(60)45(53)42-68-47(46(54)35-34-37-48(55)56)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23-26,28-32,36,43-47,54H,3-10,15-16,19,22,27,33-35,37-42,52-53H2,1-2H3,(H,55,56)(H,58,59)(H,61,62)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,30-28+,31-29-,36-32+/t43-,44+,45+,46+,47-/m1/s1
InChIKeyXFFZXWMTOZMUQR-HNWRETAWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PS(LTE4/22:5(4Z,7Z,10Z,13Z,16Z)) (CHEBI:230940) is a leukotriene (CHEBI:25029)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-3-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropoxy]-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Manual XrefsDatabases
HMDB0283327HMDB