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CHEBI:230910 - PG(PGE2/i-14:0)

ChEBI IDCHEBI:230910
ChEBI NamePG(PGE2/i-14:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H71O13P
Net Charge0
Average Mass790.969
Monoisotopic Mass790.46323
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C40H71O13P/c1-4-5-14-20-32(42)24-25-36-35(37(44)26-38(36)45)21-16-12-13-17-22-39(46)50-29-34(30-52-54(48,49)51-28-33(43)27-41)53-40(47)23-18-11-9-7-6-8-10-15-19-31(2)3/h12,16,24-25,31-36,38,41-43,45H,4-11,13-15,17-23,26-30H2,1-3H3,(H,48,49)/b16-12-,25-24+/t32-,33-,34+,35+,36+,38+/m0/s1
InChIKeyKVMNNFLABKLZSA-UOJICZIESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(PGE2/i-14:0) (CHEBI:230910) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 12-methyltridecanoate
Manual XrefsDatabases
HMDB0271282HMDB
128427887ChemSpider