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CHEBI:230039 - CDP-DG(PGJ2/16:0)

ChEBI IDCHEBI:230039
ChEBI NameCDP-DG(PGJ2/16:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H79N3O17P2
Net Charge0
Average Mass1032.112
Monoisotopic Mass1031.48847
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@H]2/C=C\C(=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/C48H79N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-44(55)66-38-33-63-43(54)25-21-18-17-20-23-36-27-30-40(53)39(29-28-37(52)24-19-6-4-2)45(56)46(57)41(35-65-70(61,62)68-69(59,60)64-34-38)67-47(36)51-32-31-42(49)50-48(51)58/h17,20,27-32,36-39,41,45-47,52,56-57H,3-16,18-19,21-26,33-35H2,1-2H3,(H,59,60)(H,61,62)(H2,49,50,58)/b20-17-,29-28?,30-27-/t36-,37-,38+,39-,41+,45-,46+,47+/m0/s1
InChIKeyPHXGDSYIUURYSU-FRPNTDNMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGJ2/16:0) (CHEBI:230039) is a organic diphosphate (CHEBI:62889)
IUPAC Name 
[(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] hexadecanoate