CHEBI:177605 - Samidorphan

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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 Samidorphan
ChEBI ID CHEBI:177605
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H26N2O4
Net Charge 0
Average Mass 370.449
Monoisotopic Mass 370.18926
InChI InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1
InChIKey RYIDHLJADOKWFM-MAODMQOUSA-N
SMILES O[C@@]12[C@]3(CCN([C@@]1(CC4=C3C(O)=C(C=C4)C(=O)N)[H])CC5CC5)CC(=O)CC2
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Biological Role(s): xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
(via phenanthrenes )
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ChEBI Ontology
Outgoing Samidorphan (CHEBI:177605) is a phenanthrenes (CHEBI:25961)
IUPAC Name
(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
Manual Xrefs Databases
23259667 ChemSpider
D10162 KEGG DRUG
DB12543 KEGG DRUG
View more database links
Registry Number Type Source
852626-89-2 CAS Registry Number ChemIDplus