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CHEBI:230401 - CDP-DG(6 keto-PGF1alpha/a-15:0)

ChEBI IDCHEBI:230401
ChEBI NameCDP-DG(6 keto-PGF1alpha/a-15:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H81N3O19P2
Net Charge0
Average Mass1054.115
Monoisotopic Mass1053.49395
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)CCCCCCCCCCC(C)CC)COC(=O)CCCCC(=O)C[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C47H81N3O19P2/c1-4-6-13-19-33(51)23-24-36-38(53)28-39(54)37-27-34(52)20-16-17-21-42(55)64-29-35(67-43(56)22-15-12-10-8-7-9-11-14-18-32(3)5-2)30-65-70(60,61)69-71(62,63)66-31-40(45(58)44(36)57)68-46(37)50-26-25-41(48)49-47(50)59/h23-26,32-33,35-40,44-46,51,53-54,57-58H,4-22,27-31H2,1-3H3,(H,60,61)(H,62,63)(H2,48,49,59)/b24-23+/t32?,33-,35+,36-,37-,38+,39-,40+,44-,45+,46+/m0/s1
InChIKeyAPOKZMWWAGNMQI-BVPVPIOVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(6 keto-PGF1alpha/a-15:0) (CHEBI:230401) 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]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 12-methyltetradecanoate
Manual XrefsDatabases
HMDB0292872HMDB
117212131ChemSpider