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CHEBI:230368 - PI(16:2(9Z,12Z)/LTE4)

ChEBI IDCHEBI:230368
ChEBI NamePI(16:2(9Z,12Z)/LTE4)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H80NO16PS
Net Charge0
Average Mass990.200
Monoisotopic Mass989.49354
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)[C@@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C48H80NO16PS/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/h7,9,12-15,18,20,22,24,26,30,36-39,42-47,50,54-58H,3-6,8,10-11,16-17,19,21,23,25,27-29,31-35,49H2,1-2H3,(H,51,52)(H,60,61)/b9-7-,14-12-,15-13-,20-18-,24-22+,30-26+/t36-,37+,38+,39-,42?,43-,44+,45-,46-,47?/m1/s1
InChIKeyMPSUGYNJYHRERL-UUQKQXIWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(16:2(9Z,12Z)/LTE4) (CHEBI:230368) is a leukotriene (CHEBI:25029)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-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