EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:230871 - CDP-DG(PGE1/i-20:0)

Default Structure
ChEBI IDCHEBI:230871
ChEBI NameCDP-DG(PGE1/i-20:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H91N3O18P2
Net Charge0
Average Mass1108.251
Monoisotopic Mass1107.57729
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)C)COC(=O)CCCCCC[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2
InChIInChI=1S/C52H91N3O18P2/c1-4-5-20-26-39(56)30-31-41-43(57)34-44(58)42-27-22-18-19-23-28-47(59)68-35-40(71-48(60)29-24-17-15-13-11-9-7-6-8-10-12-14-16-21-25-38(2)3)36-69-74(64,65)73-75(66,67)70-37-45(50(62)49(41)61)72-51(42)55-33-32-46(53)54-52(55)63/h30-33,38-43,45,49-51,56-57,61-62H,4-29,34-37H2,1-3H3,(H,64,65)(H,66,67)(H2,53,54,63)/b31-30+/t39-,40+,41-,42-,43+,45+,49-,50+,51+/m0/s1
InChIKeyBZQKXFMLLDONML-VHXKJIGHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
CDP-DG(PGE1/i-20:0) (CHEBI:230871) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosan-9-yl] 18-methylnonadecanoate
Manual XrefsDatabases
117213385ChemSpider
HMDB0294182HMDB