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CHEBI:230051 - CDP-DG(PGE2/20:3(5Z,8Z,11Z))

ChEBI IDCHEBI:230051
ChEBI NameCDP-DG(PGE2/20:3(5Z,8Z,11Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H83N3O18P2
Net Charge0
Average Mass1100.187
Monoisotopic Mass1099.51469
SMILESCCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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/C52H83N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-48(60)71-40-36-68-47(59)29-25-22-21-24-28-42-44(58)35-43(57)41(32-31-39(56)27-23-6-4-2)49(61)50(62)45(38-70-75(66,67)73-74(64,65)69-37-40)72-51(42)55-34-33-46(53)54-52(55)63/h12-13,15-16,18-19,21,24,31-34,39-43,45,49-51,56-57,61-62H,3-11,14,17,20,22-23,25-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b13-12-,16-15-,19-18-,24-21-,32-31+/t39-,40+,41-,42-,43+,45+,49-,50+,51+/m0/s1
InChIKeyWLSFJBJZLOWQOM-JVLWHEBPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGE2/20:3(5Z,8Z,11Z)) (CHEBI:230051) 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] (5Z,8Z,11Z)-icosa-5,8,11-trienoate