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CHEBI:172315 - Norbuprenorphine

ChEBI IDCHEBI:172315
ChEBI NameNorbuprenorphine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H35NO4
Net Charge0
Average Mass413.558
Monoisotopic Mass413.25661
SMILES[H][C@]1([C@](C)(O)C(C)(C)C)C[C@@]23CC[C@]1(OC)[C@]1([H])Oc4c(O)ccc5c4[C@]21CCN[C@]3([H])C5
InChIInChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1
InChIKeyYOYLLRBMGQRFTN-IOMBULRVSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
Roles Classification
Biological Role:
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.
ChEBI Ontology
Outgoing Relation(s)
Norbuprenorphine (CHEBI:172315) is a phenanthrenes (CHEBI:25961)
IUPAC Name 
(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
Manual XrefsDatabases
102911ChemSpider
HMDB0060546HMDB
Registry NumbersSources
CAS:78715-23-8ChemIDplus