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CHEBI:230400 - PG(a-21:0/TXB2)

ChEBI IDCHEBI:230400
ChEBI NamePG(a-21:0/TXB2)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H87O14P
Net Charge0
Average Mass907.173
Monoisotopic Mass906.58334
SMILESCCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C47H87O14P/c1-4-6-21-27-39(49)31-32-44-42(43(51)33-47(54)61-44)28-23-19-20-25-30-46(53)60-41(37-59-62(55,56)58-35-40(50)34-48)36-57-45(52)29-24-18-16-14-12-10-8-7-9-11-13-15-17-22-26-38(3)5-2/h19,23,31-32,38-44,47-51,54H,4-18,20-22,24-30,33-37H2,1-3H3,(H,55,56)/b23-19-,32-31+/t38?,39-,40-,41+,42-,43-,44+,47?/m0/s1
InChIKeyNWAKUFQIEFKGDE-ZDPXMBRYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
PG(a-21:0/TXB2) (CHEBI:230400) is a thromboxane (CHEBI:26995)
IUPAC Name 
[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate
Manual XrefsDatabases
117225437ChemSpider
HMDB0270879HMDB