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CHEBI:230069 - CDP-DG(PGJ2/22:5(4Z,7Z,10Z,13Z,16Z))

ChEBI IDCHEBI:230069
ChEBI NameCDP-DG(PGJ2/22:5(4Z,7Z,10Z,13Z,16Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H81N3O17P2
Net Charge0
Average Mass1106.194
Monoisotopic Mass1105.50412
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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/C54H81N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-50(61)72-44-39-69-49(60)31-27-24-23-26-29-42-33-36-46(59)45(35-34-43(58)30-25-6-4-2)51(62)52(63)47(41-71-76(67,68)74-75(65,66)70-40-44)73-53(42)57-38-37-48(55)56-54(57)64/h9-10,12-13,15-16,18-19,21-23,26,33-38,42-45,47,51-53,58,62-63H,3-8,11,14,17,20,24-25,27-32,39-41H2,1-2H3,(H,65,66)(H,67,68)(H2,55,56,64)/b10-9-,13-12-,16-15-,19-18-,22-21-,26-23-,35-34+,36-33-/t42-,43-,44+,45-,47+,51-,52+,53+/m0/s1
InChIKeyLUECKSPAHQBQTH-NYWWJWHISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGJ2/22:5(4Z,7Z,10Z,13Z,16Z)) (CHEBI:230069) 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] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate