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CHEBI:230108 - CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/PGJ2)

ChEBI IDCHEBI:230108
ChEBI NameCDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/PGJ2)
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)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](C=CC(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@H](O)[C@@H]2O)CC=CCCCC(=O)O1
InChIInChI=1S/C54H81N3O17P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-49(60)69-39-44-40-70-75(65,66)74-76(67,68)71-41-47-52(63)51(62)45(35-34-43(58)30-25-6-4-2)46(59)36-33-42(29-26-23-24-28-32-50(61)72-44)53(73-47)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
InChIKeyIITWNBUGUCCPGI-HSIFWDEGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(22:5(4Z,7Z,10Z,13Z,16Z)/PGJ2) (CHEBI:230108) is a organic diphosphate (CHEBI:62889)
IUPAC Name 
[(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate