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

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ChEBI Name CDP-DG(PGJ2/20:1(11Z))
ChEBI ID CHEBI:230127
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H85N3O17P2
Net Charge 0
Average Mass 1086.204
Monoisotopic Mass 1085.53542
InChI InChI=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
InChIKey PHDSBKGDQNITGJ-JPKMBQRASA-N
SMILES P1(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@@H](CC=CCCCC(OC[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(O1)(O)=O)=O)C=CC(=O)[C@@H]([C@H](O)[C@@H]2O)/C=C/[C@@H](O)CCCCC)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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