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CHEBI:230702 - CDP-DG(PGJ2/i-20:0)

ChEBI IDCHEBI:230702
ChEBI NameCDP-DG(PGJ2/i-20:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H87N3O17P2
Net Charge0
Average Mass1088.220
Monoisotopic Mass1087.55107
SMILESCCCCC[C@H](O)C=C[C@H]1C(=O)/C=C\[C@@H]2C/C=C\CCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@@H](O[C@H]2n2ccc(N)nc2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C52H87N3O17P2/c1-4-5-20-27-41(56)31-32-43-44(57)33-30-40-26-22-18-19-23-28-47(58)67-36-42(70-48(59)29-24-17-15-13-11-9-7-6-8-10-12-14-16-21-25-39(2)3)37-68-73(63,64)72-74(65,66)69-38-45(50(61)49(43)60)71-51(40)55-35-34-46(53)54-52(55)62/h18,22,30-35,39-43,45,49-51,56,60-61H,4-17,19-21,23-29,36-38H2,1-3H3,(H,63,64)(H,65,66)(H2,53,54,62)/b22-18-,32-31?,33-30-/t40-,41-,42+,43-,45+,49-,50+,51+/m0/s1
InChIKeySIJOPBLAPFIBOF-FNNUEIEHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGJ2/i-20:0) (CHEBI:230702) 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] 18-methylnonadecanoate