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CHEBI:230125 - PI(16:0/LTE4)

ChEBI IDCHEBI:230125
ChEBI NamePI(16:0/LTE4)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H84NO16PS
Net Charge0
Average Mass994.232
Monoisotopic Mass993.52484
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C48H84NO16PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(53)62-33-36(34-63-66(60,61)65-47-45(57)43(55)42(54)44(56)46(47)58)64-48(59)37(49)35-67-39(38(50)29-28-31-40(51)52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,22,24,26,30,36-39,42-47,50,54-58H,3-11,13,15-17,19,21,23,25,27-29,31-35,49H2,1-2H3,(H,51,52)(H,60,61)/b14-12-,20-18-,24-22+,30-26+/t36-,37+,38+,39-,42?,43-,44+,45-,46-,47?/m1/s1
InChIKeyPELPJTIRCDQBFY-JPVFHQENSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(16:0/LTE4) (CHEBI:230125) is a leukotriene (CHEBI:25029)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl]oxy-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid