CHEBI:190029 - Naltrexone-3-glucuronide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Naltrexone-3-glucuronide
ChEBI ID CHEBI:190029
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H31NO10
Net Charge 0
Average Mass 517.531
Monoisotopic Mass 517.19480
InChI InChI=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
InChIKey KCSKQJYZSCIQRR-ODTDCTFRSA-N
SMILES O1[C@@]2([C@]34[C@](O)([C@](N(CC3)CC5CC5)(CC6=C4C1=C(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C=C6)[H])CCC2=O)[H]
Metabolite of Species Details
Brassica napus (NCBI:txid3708) Found in flower (BTO:0000469). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
32696965 ChemSpider
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Registry Number Type Source
76630-71-2 CAS Registry Number ChemIDplus