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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:33:16 UTC
Update Date2021-09-26 23:03:06 UTC
HMDB IDHMDB0251223
Secondary Accession NumbersNone
Metabolite Identification
Common NameDidesipramine
DescriptionDidesipramine, also known as DDMI, 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. Based on a literature review very few articles have been published on Didesipramine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Didesipramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Didesipramine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
DDMIMeSH
DesmethyldesipramineMeSH
Didesipramine hydrochlorideMeSH
DidesmethylimipramineMeSH
Chemical FormulaC17H20N2
Average Molecular Weight252.361
Monoisotopic Molecular Weight252.162648652
IUPAC Name3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine
Traditional Name3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine
CAS Registry NumberNot Available
SMILES
NCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2
InChI KeyXJWJQDZWUYUIEM-UHFFFAOYSA-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
  • Alkyldiarylamine
  • Tertiary aliphatic/aromatic amine
  • Azepine
  • Benzenoid
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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
logP3.11ALOGPS
logP3.46ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)9.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity80.54 m³·mol⁻¹ChemAxon
Polarizability29.6 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-184.81430932474
DeepCCS[M+Na]+159.95430932474
AllCCS[M+H]+160.932859911
AllCCS[M+H-H2O]+157.432859911
AllCCS[M+NH4]+164.132859911
AllCCS[M+Na]+165.032859911
AllCCS[M-H]-163.332859911
AllCCS[M+Na-2H]-162.932859911
AllCCS[M+HCOO]-162.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DidesipramineNCCCN1C2=CC=CC=C2CCC2=CC=CC=C123443.1Standard polar33892256
DidesipramineNCCCN1C2=CC=CC=C2CCC2=CC=CC=C122262.9Standard non polar33892256
DidesipramineNCCCN1C2=CC=CC=C2CCC2=CC=CC=C122201.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Didesipramine,1TMS,isomer #1C[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C212389.9Semi standard non polar33892256
Didesipramine,1TMS,isomer #1C[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C212431.5Standard non polar33892256
Didesipramine,1TMS,isomer #1C[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C213042.4Standard polar33892256
Didesipramine,2TMS,isomer #1C[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C2505.0Semi standard non polar33892256
Didesipramine,2TMS,isomer #1C[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C2735.4Standard non polar33892256
Didesipramine,2TMS,isomer #1C[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C2997.9Standard polar33892256
Didesipramine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C212612.5Semi standard non polar33892256
Didesipramine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C212761.9Standard non polar33892256
Didesipramine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C213149.6Standard polar33892256
Didesipramine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C2945.6Semi standard non polar33892256
Didesipramine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C3233.3Standard non polar33892256
Didesipramine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C3117.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Didesipramine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9570000000-8c96f5d21a90dcbed2612021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didesipramine 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 - Didesipramine 10V, Positive-QTOFsplash10-0udi-1090000000-d37f734e25314a9c91412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didesipramine 20V, Positive-QTOFsplash10-0f79-1090000000-31a57b4c25144a99a1ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didesipramine 40V, Positive-QTOFsplash10-052f-9650000000-ed05731e97289c514c4e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didesipramine 10V, Negative-QTOFsplash10-0udi-0090000000-4a15a217bc13cab23b052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didesipramine 20V, Negative-QTOFsplash10-0f6x-0960000000-4001d42ec16ad8a807482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didesipramine 40V, Negative-QTOFsplash10-0006-0930000000-873e2ebfb585da20e53f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID140364
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound159642
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]