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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester
ChEBI ID CHEBI:187307
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H48N2O7
Net Charge 0
Average Mass 632.798
Monoisotopic Mass 632.34615
InChI InChI=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
InChIKey YDCXQLUDGIVYHN-NMEIOLPRSA-N
SMILES O[C@H]1[C@@H]([C@H](C(=O)C1)C/C=C\CCCC(OC2=CC=C(NC(=O)C3=CC=C(NC(=O)C)C=C3)C=C2)=O)/C=C/[C@@H](O)C(CCCC)(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
4952491 ChemSpider
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Registry Number Type Source
62873-55-6 CAS Registry Number ChemIDplus