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CHEBI:230168 - PE(PGF2alpha/22:5(4Z,7Z,10Z,13Z,16Z))

ChEBI IDCHEBI:230168
ChEBI NamePE(PGF2alpha/22:5(4Z,7Z,10Z,13Z,16Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H78NO11P
Net Charge0
Average Mass864.111
Monoisotopic Mass863.53125
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OCCN
InChIInChI=1S/C47H78NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-47(53)59-41(39-58-60(54,55)57-36-35-48)38-56-46(52)31-27-24-23-26-30-42-43(45(51)37-44(42)50)34-33-40(49)29-25-6-4-2/h9-10,12-13,15-16,18-19,21-23,26,33-34,40-45,49-51H,3-8,11,14,17,20,24-25,27-32,35-39,48H2,1-2H3,(H,54,55)/b10-9-,13-12-,16-15-,19-18-,22-21-,26-23+,34-33+/t40-,41+,42+,43+,44-,45+/m0/s1
InChIKeyQQFADNCHEWDEPE-KYVMHBGBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PE(PGF2alpha/22:5(4Z,7Z,10Z,13Z,16Z)) (CHEBI:230168) is a prostanoid (CHEBI:26347)
IUPAC Name 
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Manual XrefsDatabases
128424968ChemSpider
HMDB0284161HMDB