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CHEBI:230060 - CDP-DG(20:2(11Z,14Z)/6 keto-PGF1alpha)

ChEBI IDCHEBI:230060
ChEBI NameCDP-DG(20:2(11Z,14Z)/6 keto-PGF1alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H87N3O19P2
Net Charge0
Average Mass1120.218
Monoisotopic Mass1119.54090
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CC(=O)CCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](/C=C\[C@@H](O)CCCCC)[C@H](O)[C@@H]2O
InChIInChI=1S/C52H87N3O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-47(60)69-35-40-36-70-75(65,66)74-76(67,68)71-37-45-50(63)49(62)41(30-29-38(56)25-21-6-4-2)43(58)34-44(59)42(33-39(57)26-23-24-28-48(61)72-40)51(73-45)55-32-31-46(53)54-52(55)64/h9-10,12-13,29-32,38,40-45,49-51,56,58-59,62-63H,3-8,11,14-28,33-37H2,1-2H3,(H,65,66)(H,67,68)(H2,53,54,64)/b10-9-,13-12-,30-29-/t38-,40+,41-,42-,43+,44-,45+,49-,50+,51+/m0/s1
InChIKeyABDAVASDBKZMCI-CKEHEOAPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(20:2(11Z,14Z)/6 keto-PGF1alpha) (CHEBI:230060) is a icosanoid (CHEBI:23899)
IUPAC Name 
[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(Z,3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (11Z,14Z)-icosa-11,14-dienoate