CHEBI:186264 - 2-Hydroxy-desipramine 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 2-Hydroxy-desipramine glucuronide
ChEBI ID CHEBI:186264
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H30N2O7
Net Charge 0
Average Mass 458.511
Monoisotopic Mass 458.20530
InChI InChI=1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1
InChIKey XJHAOJJEVSPMBA-QMDPOKHVSA-N
SMILES O1[C@@H](OC2=CC3=C(N(C=4C(CC3)=CC=CC4)CCCNC)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 2-Hydroxy-desipramine glucuronide (CHEBI:186264) is a dibenzooxazepine (CHEBI:53802)
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]oxy]oxane-2-carboxylic acid
Manual Xrefs Databases
30778581 ChemSpider
HMDB0060716 HMDB
View more database links
Registry Number Type Source
25521-31-7 CAS Registry Number ChemIDplus