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CHEBI:230077 - CDP-DG(PGF1alpha/18:0)

ChEBI IDCHEBI:230077
ChEBI NameCDP-DG(PGF1alpha/18:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H89N3O18P2
Net Charge0
Average Mass1082.213
Monoisotopic Mass1081.56164
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCCC[C@@H]2[C@H](n3ccc(N)nc3=O)O[C@H](COP(=O)(O)OP(=O)(O)OC1)[C@@H](O)[C@@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O
InChIInChI=1S/C50H89N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-46(58)69-38-34-66-45(57)27-23-20-19-22-26-40-42(56)33-41(55)39(30-29-37(54)25-21-6-4-2)47(59)48(60)43(36-68-73(64,65)71-72(62,63)67-35-38)70-49(40)53-32-31-44(51)52-50(53)61/h29-32,37-43,47-49,54-56,59-60H,3-28,33-36H2,1-2H3,(H,62,63)(H,64,65)(H2,51,52,61)/b30-29+/t37-,38+,39-,40-,41+,42-,43+,47-,48+,49+/m0/s1
InChIKeyBBFRXXDHZHUVIO-YRFGZQGWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGF1alpha/18:0) (CHEBI:230077) is a organic diphosphate (CHEBI:62889)
IUPAC Name 
[(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosan-9-yl] octadecanoate
Manual XrefsDatabases
HMDB0291068HMDB
117210351ChemSpider