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CHEBI:230441 - PI(22:3(10Z,13Z,16Z)/PGD2)

Default Structure
ChEBI IDCHEBI:230441
ChEBI NamePI(22:3(10Z,13Z,16Z)/PGD2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H87O16P
Net Charge0
Average Mass999.226
Monoisotopic Mass998.57317
SMILESCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C/C=C\CCCC(=O)O1)[C@@H](O)CC(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2O
InChIInChI=1S/C52H87O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-45(56)65-37-40-38-66-69(63,64)68-52-50(61)48(59)42(35-34-39(53)30-26-6-4-2)44(55)36-43(54)41(47(58)49(60)51(52)62)31-27-24-25-29-33-46(57)67-40/h10-11,13-14,16-17,24,27,34-35,39-43,47-54,58-62H,3-9,12,15,18-23,25-26,28-33,36-38H2,1-2H3,(H,63,64)/b11-10-,14-13-,17-16-,27-24-,35-34+/t39-,40+,41-,42-,43-,47+,48+,49-,50+,51+,52+/m0/s1
InChIKeyZVBCJMZQNPRKAS-TYXAOZCISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(22:3(10Z,13Z,16Z)/PGD2) (CHEBI:230441) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(1R,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
Manual XrefsDatabases
117231388ChemSpider
HMDB0277821HMDB