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CHEBI:230942 - PI(18:0/LTE4)

Default Structure
ChEBI IDCHEBI:230942
ChEBI NamePI(18:0/LTE4)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H88NO16PS
Net Charge0
Average Mass1022.286
Monoisotopic Mass1021.55614
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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/C50H88NO16PS/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-43(55)64-35-38(36-65-68(62,63)67-49-47(59)45(57)44(56)46(58)48(49)60)66-50(61)39(51)37-69-41(40(52)31-30-33-42(53)54)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,24,26,28,32,38-41,44-49,52,56-60H,3-11,13,15-19,21,23,25,27,29-31,33-37,51H2,1-2H3,(H,53,54)(H,62,63)/b14-12-,22-20-,26-24+,32-28+/t38-,39+,40+,41-,44?,45-,46+,47-,48-,49?/m1/s1
InChIKeyQQCIFSCEMPQOQH-URNSNXLYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(18:0/LTE4) (CHEBI:230942) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl]oxy-3-oxopropyl]sulanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid