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CHEBI:230118 - CDP-DG(PGJ2/18:1(11Z))

Default Structure
ChEBI IDCHEBI:230118
ChEBI NameCDP-DG(PGJ2/18:1(11Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H81N3O17P2
Net Charge0
Average Mass1058.150
Monoisotopic Mass1057.50412
SMILESCCCCCC/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/C50H81N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-46(57)68-40-35-65-45(56)27-23-20-19-22-25-38-29-32-42(55)41(31-30-39(54)26-21-6-4-2)47(58)48(59)43(37-67-72(63,64)70-71(61,62)66-36-40)69-49(38)53-34-33-44(51)52-50(53)60/h10-11,19,22,29-34,38-41,43,47-49,54,58-59H,3-9,12-18,20-21,23-28,35-37H2,1-2H3,(H,61,62)(H,63,64)(H2,51,52,60)/b11-10-,22-19-,31-30+,32-29-/t38-,39-,40+,41-,43+,47-,48+,49+/m0/s1
InChIKeyIXPKBMJOTYXHFL-PVZKQIOASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGJ2/18:1(11Z)) (CHEBI:230118) is a organic molecular entity (CHEBI:50860)
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)-octadec-11-enoate