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CHEBI:230063 - CDP-DG(20:4(5Z,8Z,11Z,14Z)/PGF2alpha)

ChEBI IDCHEBI:230063
ChEBI NameCDP-DG(20:4(5Z,8Z,11Z,14Z)/PGF2alpha)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H83N3O18P2
Net Charge0
Average Mass1100.187
Monoisotopic Mass1099.51469
SMILESCCCCC/C=C\C/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](CC=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/C52H83N3O18P2/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/h9-10,12-13,15-16,18-19,21,24,31-34,39-45,49-51,56-58,61-62H,3-8,11,14,17,20,22-23,25-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b10-9-,13-12-,16-15-,19-18-,24-21?,32-31-/t39-,40+,41-,42-,43+,44-,45+,49-,50+,51+/m0/s1
InChIKeyUHEIPGPMRHWPKF-OWMKTAHMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(20:4(5Z,8Z,11Z,14Z)/PGF2alpha) (CHEBI:230063) 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-trioxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate