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CHEBI:190029 - Naltrexone-3-glucuronide

ChEBI IDCHEBI:190029
ChEBI NameNaltrexone-3-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H31NO10
Net Charge0
Average Mass517.531
Monoisotopic Mass517.19480
SMILES[H][C@@]12Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc4c3[C@@]13CCN(CC1CC1)[C@]([H])(C4)[C@]3(O)CCC2=O
InChIInChI=1S/C26H31NO10/c28-13-5-6-26(34)15-9-12-3-4-14(35-24-19(31)17(29)18(30)21(37-24)23(32)33)20-16(12)25(26,22(13)36-20)7-8-27(15)10-11-1-2-11/h3-4,11,15,17-19,21-22,24,29-31,34H,1-2,5-10H2,(H,32,33)/t15-,17+,18+,19-,21+,22+,24-,25+,26-/m1/s1
InChIKeyKCSKQJYZSCIQRR-ODTDCTFRSA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708) flower (BTO:0000469) MetaboLights (MTBLS3950)
ChEBI Ontology
Outgoing Relation(s)
Naltrexone-3-glucuronide (CHEBI:190029) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
32696965ChemSpider
Registry NumbersSources
CAS:76630-71-2ChemIDplus