CHEBI:231141 - PI(22:2(13Z,16Z)/20:3(6,8,11)-OH(5))

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ChEBI Name PI(22:2(13Z,16Z)/20:3(6,8,11)-OH(5))
ChEBI ID CHEBI:231141
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H89O14P
Net Charge 0
Average Mass 957.233
Monoisotopic Mass 956.59899
InChI InChI=1S/C51H89O14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38-44(53)62-40-43(41-63-66(60,61)65-51-49(58)47(56)46(55)48(57)50(51)59)64-45(54)39-35-37-42(52)36-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,23,25,29,31,33,36,42-43,46-52,55-59H,3-10,12,14-16,19-22,24,26-28,30,32,34-35,37-41H2,1-2H3,(H,60,61)/b13-11-,18-17-,25-23+,31-29+,36-33+/t42?,43-,46?,47-,48+,49-,50-,51?/m1/s1
InChIKey ZRBMZVIJLHJQDV-QSIAUQBUSA-N
SMILES P(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)(OC[C@H](OC(=O)CCCC(O)/C=C/C=C/C\C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing PI(22:2(13Z,16Z)/20:3(6,8,11)-OH(5)) (CHEBI:231141) is a phosphatidylinositol (CHEBI:28874)
IUPAC Name
[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate