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CHEBI:230376 - PI(PGE2/22:3(10Z,13Z,16Z))

Default Structure
ChEBI IDCHEBI:230376
ChEBI NamePI(PGE2/22:3(10Z,13Z,16Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H87O16P
Net Charge0
Average Mass999.226
Monoisotopic Mass998.57317
SMILESCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C52H87O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-46(57)67-40-37-65-45(56)32-28-25-24-27-31-41-43(54)36-44(55)42(35-34-39(53)30-26-6-4-2)48(59)50(61)52(51(62)49(60)47(41)58)68-69(63,64)66-38-40/h10-11,13-14,16-17,24,27,34-35,39-42,44,47-53,55,58-62H,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-,44+,47+,48+,49-,50+,51+,52+/m0/s1
InChIKeyBCRWHDRGVGWMIA-FYPOXADTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PI(PGE2/22:3(10Z,13Z,16Z)) (CHEBI:230376) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,17-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate