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CHEBI:169575 - Hydroxyclomipramine glucuronide

ChEBI IDCHEBI:169575
ChEBI NameHydroxyclomipramine glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H31ClN2O7
Net Charge0
Average Mass506.983
Monoisotopic Mass506.18198
SMILESCN(C)CCCN1c2cc(Cl)ccc2CCc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cccc21
InChIInChI=1S/C25H31ClN2O7/c1-27(2)11-4-12-28-17-5-3-6-19(16(17)10-8-14-7-9-15(26)13-18(14)28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h3,5-7,9,13,20-23,25,29-31H,4,8,10-12H2,1-2H3,(H,32,33)/t20-,21-,22+,23-,25+/m0/s1
InChIKeyKLJBBCVPINUDOY-LYVDORBWSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Hydroxyclomipramine glucuronide (CHEBI:169575) is a dibenzooxazepine (CHEBI:53802)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-[[9-chloro-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
30778638ChemSpider
HMDB0061147HMDB