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CHEBI:187307 - 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester

ChEBI IDCHEBI:187307
ChEBI Name16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H48N2O7
Net Charge0
Average Mass632.798
Monoisotopic Mass632.34615
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)Oc1ccc(NC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C37H48N2O7/c1-5-6-23-37(3,4)34(43)22-21-31-30(32(41)24-33(31)42)11-9-7-8-10-12-35(44)46-29-19-17-28(18-20-29)39-36(45)26-13-15-27(16-14-26)38-25(2)40/h7,9,13-22,30-31,33-34,42-43H,5-6,8,10-12,23-24H2,1-4H3,(H,38,40)(H,39,45)/b9-7-,22-21+/t30-,31-,33-,34-/m1/s1
InChIKeyYDCXQLUDGIVYHN-NMEIOLPRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester (CHEBI:187307) is a prostanoid (CHEBI:26347)
IUPAC Name 
[4-[(4-acetamidobenzoyl)amino]phenyl] (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
Manual XrefsDatabases
4952491ChemSpider
Registry NumbersSources
CAS:62873-55-6ChemIDplus