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CHEBI:184032 - Buprenorphine glucuronide

ChEBI IDCHEBI:184032
ChEBI NameBuprenorphine glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H49NO10
Net Charge0
Average Mass643.774
Monoisotopic Mass643.33565
SMILES[H][C@]1([C@@](C)(O)C(C)(C)C)C[C@@]23CC[C@]1(OC)[C@]1([H])Oc4c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)ccc5c4[C@]21CCN(CC1CC1)[C@]3([H])C5
InChIInChI=1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1
InChIKeyCZULHKGIAJASAA-RONBUCGTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
Buprenorphine glucuronide (CHEBI:184032) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-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-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
30778609ChemSpider
HMDB0060928HMDB