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CHEBI:230127 - CDP-DG(PGJ2/20:1(11Z))

ChEBI IDCHEBI:230127
ChEBI NameCDP-DG(PGJ2/20:1(11Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H85N3O17P2
Net Charge0
Average Mass1086.204
Monoisotopic Mass1085.53542
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=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/C52H85N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-48(59)70-42-37-67-47(58)29-25-22-21-24-27-40-31-34-44(57)43(33-32-41(56)28-23-6-4-2)49(60)50(61)45(39-69-74(65,66)72-73(63,64)68-38-42)71-51(40)55-36-35-46(53)54-52(55)62/h12-13,21,24,31-36,40-43,45,49-51,56,60-61H,3-11,14-20,22-23,25-30,37-39H2,1-2H3,(H,63,64)(H,65,66)(H2,53,54,62)/b13-12-,24-21-,33-32+,34-31-/t40-,41-,42+,43-,45+,49-,50+,51+/m0/s1
InChIKeyPHDSBKGDQNITGJ-JPKMBQRASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGJ2/20:1(11Z)) (CHEBI:230127) 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-[(E,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] (Z)-icos-11-enoate