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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:54:41 UTC
Update Date2021-09-14 15:00:06 UTC
HMDB IDHMDB0060716
Secondary Accession Numbers
  • HMDB60716
Metabolite Identification
Common Name2-Hydroxy-desipramine glucuronide
Description2-Hydroxy-desipramine glucuronide is a metabolite of desipramine. Desipramine (also known as desmethylimipramine) is a tricyclic antidepressant (TCA). It inhibits the reuptake of norepinephrine and to a lesser extent serotonin. It is used to treat depression, but not considered a first line treatment since the introduction of SSRI antidepressants. Desipramine is an active metabolite of imipramine. It is sold under the brand names Norpramin and Pertofane. Along with other tricyclics, desipramine has found use in treating neuropathic pain. (Wikipedia)
Structure
Data?1563866095
SynonymsNot Available
Chemical FormulaC24H30N2O7
Average Molecular Weight458.5042
Monoisotopic Molecular Weight458.205301324
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12
InChI Identifier
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
InChI KeyXJHAOJJEVSPMBA-QMDPOKHVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassDibenzazepines
Direct ParentDibenzazepines
Alternative Parents
Substituents
  • Dibenzazepine
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Alkyldiarylamine
  • O-glycosyl compound
  • Glycosyl compound
  • Tertiary aliphatic/aromatic amine
  • Azepine
  • Beta-hydroxy acid
  • Hydroxy acid
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Pyran
  • Secondary alcohol
  • Tertiary amine
  • Amino acid
  • Amino acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Polyol
  • Organic nitrogen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Process

Naturally occurring process

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.76 g/LALOGPS
logP10(0.58) g/LALOGPS
logP10(-0.83) g/LChemAxon
logS10(-2.4) g/LALOGPS
pKa (Strongest Acidic)3ChemAxon
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area131.72 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity119.3 m³·mol⁻¹ChemAxon
Polarizability48.99 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+209.66231661259
DarkChem[M-H]-209.93531661259
DeepCCS[M-2H]-231.54530932474
DeepCCS[M+Na]+206.23530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-desipramine glucuronideCNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C125520.9Standard polar33892256
2-Hydroxy-desipramine glucuronideCNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C123914.8Standard non polar33892256
2-Hydroxy-desipramine glucuronideCNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C123948.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-desipramine glucuronide,1TMS,isomer #1CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC=C213762.3Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,1TMS,isomer #2CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C213756.4Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,1TMS,isomer #3CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C213750.1Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,1TMS,isomer #4CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=CC=C213700.4Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,1TMS,isomer #5CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C3958.1Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #1CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC=C213719.9Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #10CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C3859.8Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #2CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C213750.2Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #3CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C213746.0Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #4CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C3898.4Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #5CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C213696.7Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #6CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C213748.2Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #7CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C21)[Si](C)(C)C3894.2Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #8CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C213696.3Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TMS,isomer #9CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C3901.7Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #1CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C213740.5Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #10CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C3860.9Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #2CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C213737.0Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #3CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C3870.5Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #4CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C213781.2Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #5CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C21)[Si](C)(C)C3892.1Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #6CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C3892.8Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #7CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C213722.5Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #8CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C21)[Si](C)(C)C3846.5Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TMS,isomer #9CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C3896.3Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #1CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C213788.8Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #2CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C21)[Si](C)(C)C3872.2Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #3CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C3874.2Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #4CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C3904.4Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,4TMS,isomer #5CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C3867.4Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,5TMS,isomer #1CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C3897.4Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,5TMS,isomer #1CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C3904.2Standard non polar33892256
2-Hydroxy-desipramine glucuronide,5TMS,isomer #1CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C21)[Si](C)(C)C4229.0Standard polar33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #1CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=CC=C213986.1Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #2CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C213985.5Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #3CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C213986.0Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #4CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=CC=C213961.9Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,1TBDMS,isomer #5CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C(C)(C)C4174.2Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #1CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=CC=C214128.1Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #10CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C(C)(C)C4305.3Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #2CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C214133.4Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #3CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C214133.9Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #4CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C(C)(C)C4319.1Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #5CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C214099.2Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #6CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C214132.0Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #7CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C21)[Si](C)(C)C(C)(C)C4313.9Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #8CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C214115.3Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,2TBDMS,isomer #9CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C21)[Si](C)(C)C(C)(C)C4327.6Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #1CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C214257.5Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #10CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C21)[Si](C)(C)C(C)(C)C4480.8Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #2CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C214283.6Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #3CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=CC=C21)[Si](C)(C)C(C)(C)C4483.7Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #4CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C214298.9Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #5CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C21)[Si](C)(C)C(C)(C)C4495.1Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #6CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C21)[Si](C)(C)C(C)(C)C4494.3Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #7CNCCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C214254.8Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #8CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C21)[Si](C)(C)C(C)(C)C4451.4Semi standard non polar33892256
2-Hydroxy-desipramine glucuronide,3TBDMS,isomer #9CN(CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C21)[Si](C)(C)C(C)(C)C4492.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-desipramine glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9105200000-d2db567f92dbadc1b20b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-desipramine glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-0cdu-5141029000-44756ec23ac770826fbc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-desipramine glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 10V, Positive-QTOFsplash10-053u-0090800000-dfb62862c2a3aa2b1cfb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 20V, Positive-QTOFsplash10-00lr-1090000000-665debebaa2776c550102017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 40V, Positive-QTOFsplash10-02mi-6290000000-f17840bb2ddd309f0bcf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 10V, Negative-QTOFsplash10-0bu0-1150900000-7111804e3c310327e28f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 20V, Negative-QTOFsplash10-001i-2291200000-e80d2b2af057e310b1bc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 40V, Negative-QTOFsplash10-06si-3190000000-648d96c296a9cd2e104e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 10V, Positive-QTOFsplash10-05fr-9000500000-624096e8af9aea104a982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 20V, Positive-QTOFsplash10-00di-9000300000-67b31210f89e7a2ff9252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 40V, Positive-QTOFsplash10-00dl-9100000000-f5f650c55b06641bf7ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 10V, Negative-QTOFsplash10-0a4i-0004900000-34858aaf88dd67a7514b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 20V, Negative-QTOFsplash10-0a4i-3269700000-d91969680376d282dcd62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-desipramine glucuronide 40V, Negative-QTOFsplash10-0a4i-3094100000-421d650630ac89fad4c52021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71748973
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available