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CHEBI:230104 - CDP-DG(PGE2/22:3(10Z,13Z,16Z))

ChEBI IDCHEBI:230104
ChEBI NameCDP-DG(PGE2/22:3(10Z,13Z,16Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H89N3O18P2
Net Charge0
Average Mass1142.268
Monoisotopic Mass1141.56164
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](COP(=O)(O)OP(=O)(O)OC1)O[C@H]2n1ccc(N)nc1=O
InChIInChI=1S/C55H89N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-51(63)74-43-39-71-50(62)32-28-25-24-27-31-45-47(61)38-46(60)44(35-34-42(59)30-26-6-4-2)52(64)53(65)48(41-73-78(69,70)76-77(67,68)72-40-43)75-54(45)58-37-36-49(56)57-55(58)66/h10-11,13-14,16-17,24,27,34-37,42-46,48,52-54,59-60,64-65H,3-9,12,15,18-23,25-26,28-33,38-41H2,1-2H3,(H,67,68)(H,69,70)(H2,56,57,66)/b11-10-,14-13-,17-16-,27-24-,35-34+/t42-,43+,44-,45-,46+,48+,52-,53+,54+/m0/s1
InChIKeyACMPURATJVMKAP-QBAAXKBPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGE2/22:3(10Z,13Z,16Z)) (CHEBI:230104) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate