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CHEBI:186400 - PI(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

ChEBI IDCHEBI:186400
ChEBI NamePI(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H87O13P
Net Charge0
Average Mass963.240
Monoisotopic Mass962.58843
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
InChIInChI=1S/C53H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,36,38,45,48-53,56-60H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3,(H,61,62)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36-/t45-,48?,49-,50?,51?,52?,53?/m1/s1
InChIKeyXAWCNTAJLCHERP-IBXNCCHOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
PI(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (CHEBI:186400) is a phosphatidylinositol (CHEBI:28874)
IUPAC Name 
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
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