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CHEBI:230082 - CDP-DG(20:3(5Z,8Z,11Z)/PGE1)

ChEBI IDCHEBI:230082
ChEBI NameCDP-DG(20:3(5Z,8Z,11Z)/PGE1)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H85N3O18P2
Net Charge0
Average Mass1102.203
Monoisotopic Mass1101.53034
SMILESCCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CCCCCCC(=O)O1)C(=O)C[C@@H](O)[C@H](/C=C\[C@@H](O)CCCCC)[C@H](O)[C@@H]2O
InChIInChI=1S/C52H85N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-47(59)68-36-40-37-69-74(64,65)73-75(66,67)70-38-45-50(62)49(61)41(32-31-39(56)27-23-6-4-2)43(57)35-44(58)42(28-24-21-22-26-30-48(60)71-40)51(72-45)55-34-33-46(53)54-52(55)63/h12-13,15-16,18-19,31-34,39-43,45,49-51,56-57,61-62H,3-11,14,17,20-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b13-12-,16-15-,19-18-,32-31-/t39-,40+,41-,42-,43+,45+,49-,50+,51+/m0/s1
InChIKeyPZLRDRLSOHSVDG-XTZVIOEVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(20:3(5Z,8Z,11Z)/PGE1) (CHEBI:230082) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(Z,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate