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CHEBI:231101 - CDP-DG(PGF1alpha/a-21:0)

ChEBI IDCHEBI:231101
ChEBI NameCDP-DG(PGF1alpha/a-21:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H95N3O18P2
Net Charge0
Average Mass1124.294
Monoisotopic Mass1123.60859
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCC[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C53H95N3O18P2/c1-4-6-21-27-40(57)31-32-42-44(58)35-45(59)43-28-23-19-20-24-29-48(60)69-36-41(72-49(61)30-25-18-16-14-12-10-8-7-9-11-13-15-17-22-26-39(3)5-2)37-70-75(65,66)74-76(67,68)71-38-46(51(63)50(42)62)73-52(43)56-34-33-47(54)55-53(56)64/h31-34,39-46,50-52,57-59,62-63H,4-30,35-38H2,1-3H3,(H,65,66)(H,67,68)(H2,54,55,64)/b32-31+/t39?,40-,41+,42-,43-,44+,45-,46+,50-,51+,52+/m0/s1
InChIKeyDINYYCFKQDQFDA-NWDYAQRJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGF1alpha/a-21:0) (CHEBI:231101) is a organic diphosphate (CHEBI:62889)
IUPAC Name 
[(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 18-methylicosanoate
Manual XrefsDatabases
117212367ChemSpider
HMDB0293148HMDB