CHEBI:175698 - Doxepin N-oxide glucuronide

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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 Doxepin N-oxide glucuronide
ChEBI ID CHEBI:175698
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C25H30NO8
Net Charge +1
Average Mass 472.513
Monoisotopic Mass 472.19659
InChI InChI=1S/C25H29NO8/c1-26(2,34-25-22(29)20(27)21(28)23(33-25)24(30)31)13-7-11-17-16-9-4-3-8-15(16)14-32-19-12-6-5-10-18(17)19/h3-6,8-12,20-23,25,27-29H,7,13-14H2,1-2H3/p+1/b17-11+/t20-,21-,22+,23-,25-/m0/s1
InChIKey NLZMYODDTAMNJM-GOSZAKIASA-O
SMILES O([N+](CC/C=C/1\C=2C(COC=3C1=CC=CC3)=CC=CC2)(C)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O
ChEBI Ontology
Outgoing Doxepin N-oxide glucuronide (CHEBI:175698) is a dibenzooxazepine (CHEBI:53802)
IUPAC Name
[(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-dimethylazanium
Manual Xrefs Databases
30778635 ChemSpider
HMDB0061139 HMDB
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