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CHEBI:230911 - CDP-DG(a-21:0/PGE2)

ChEBI IDCHEBI:230911
ChEBI NameCDP-DG(a-21:0/PGE2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H91N3O18P2
Net Charge0
Average Mass1120.262
Monoisotopic Mass1119.57729
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCC=CC[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2
InChIInChI=1S/C53H91N3O18P2/c1-4-6-21-27-40(57)31-32-42-44(58)35-45(59)43-28-23-19-20-25-30-49(61)72-41(36-69-48(60)29-24-18-16-14-12-10-8-7-9-11-13-15-17-22-26-39(3)5-2)37-70-75(65,66)74-76(67,68)71-38-46(51(63)50(42)62)73-52(43)56-34-33-47(54)55-53(56)64/h19,23,31-34,39-44,46,50-52,57-58,62-63H,4-18,20-22,24-30,35-38H2,1-3H3,(H,65,66)(H,67,68)(H2,54,55,64)/t39?,40-,41+,42-,43-,44+,46+,50-,51+,52+/m0/s1
InChIKeyDKFJXVXKBXOHTN-XQKSKXAXSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(a-21:0/PGE2) (CHEBI:230911) is a organic diphosphate (CHEBI:62889)
IUPAC Name 
[(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 18-methylicosanoate