CHEBI:169575 - Hydroxyclomipramine 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 Hydroxyclomipramine glucuronide
ChEBI ID CHEBI:169575
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C25H31ClN2O7
Net Charge 0
Average Mass 506.980
Monoisotopic Mass 506.18198
InChI InChI=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
InChIKey KLJBBCVPINUDOY-LYVDORBWSA-N
SMILES ClC1=CC=2N(C3=C(CCC2C=C1)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC=C3)CCCN(C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
30778638 ChemSpider
HMDB0061147 HMDB
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