EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:230372 - CDP-DG(a-25:0/PGE1)

ChEBI IDCHEBI:230372
ChEBI NameCDP-DG(a-25:0/PGE1)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H101N3O18P2
Net Charge0
Average Mass1178.386
Monoisotopic Mass1177.65554
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)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCC[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2
InChIInChI=1S/C57H101N3O18P2/c1-4-6-25-31-44(61)35-36-46-48(62)39-49(63)47-32-27-23-24-29-34-53(65)76-45(40-73-52(64)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-43(3)5-2)41-74-79(69,70)78-80(71,72)75-42-50(55(67)54(46)66)77-56(47)60-38-37-51(58)59-57(60)68/h35-38,43-48,50,54-56,61-62,66-67H,4-34,39-42H2,1-3H3,(H,69,70)(H,71,72)(H2,58,59,68)/b36-35-/t43?,44-,45+,46-,47-,48+,50+,54-,55+,56+/m0/s1
InChIKeyKPMXOJKKALVNPJ-FOGPSXJPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(a-25:0/PGE1) (CHEBI:230372) 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-[(Z,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl 22-methyltetracosanoate