CHEBI:185849 - 8-hydroxymianserin 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 8-hydroxymianserin glucuronide
ChEBI ID CHEBI:185849
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H28N2O7
Net Charge 0
Average Mass 456.495
Monoisotopic Mass 456.18965
InChI InChI=1S/C24H28N2O7/c1-25-8-9-26-17-7-6-15(32-24-21(29)19(27)20(28)22(33-24)23(30)31)11-14(17)10-13-4-2-3-5-16(13)18(26)12-25/h2-7,11,18-22,24,27-29H,8-10,12H2,1H3,(H,30,31)/t18?,19-,20-,21+,22-,24+/m0/s1
InChIKey BIPZSOCAFBEZTQ-JZOWGYKDSA-N
SMILES O1[C@@H](OC2=CC3=C(N4C(CN(CC4)C)C=5C(C3)=CC=CC5)C=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 8-hydroxymianserin glucuronide (CHEBI:185849) is a dibenzooxazepine (CHEBI:53802)
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylic acid
Manual Xref Database
62881470 ChemSpider
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