Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:27:25 UTC
Update Date2022-03-07 02:53:49 UTC
HMDB IDHMDB0033701
Secondary Accession Numbers
  • HMDB33701
Metabolite Identification
Common NameHydrocotarnine
DescriptionHydrocotarnine belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review a significant number of articles have been published on Hydrocotarnine.
Structure
Data?1563862447
Synonyms
ValueSource
Hydrocotarnine hydrobromideMeSH
Hydrocotarnine hydrochlorideMeSH
Hydrocotarnine hydrochloride monohydrateMeSH
1,2,3,4-tetrahydro-8-Methoxy-2-methyl-6,7-methylenedioxyisoquinolineHMDB
1,2,3,4-tetrahydro-8-Methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9ciHMDB
HydrocotarninHMDB
Hydrocotarnine hydrochloride (JP15)HMDB
HydrocotarnineMeSH
Chemical FormulaC12H15NO3
Average Molecular Weight221.2524
Monoisotopic Molecular Weight221.105193351
IUPAC Name4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
Traditional Namehydrocotarnine
CAS Registry Number550-10-7
SMILES
COC1=C2CN(C)CCC2=CC2=C1OCO2
InChI Identifier
InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
InChI KeyXXANNZJIZQTCBP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Ether
  • Acetal
  • Oxacycle
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point55.5 - 56.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.06 g/LALOGPS
logP1.22ALOGPS
logP1.42ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)7.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.93 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.14 m³·mol⁻¹ChemAxon
Polarizability23.48 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
DarkChem[M+H]+149.89331661259
DarkChem[M-H]-149.26931661259
DeepCCS[M+H]+143.08730932474
DeepCCS[M-H]-139.65430932474
DeepCCS[M-2H]-176.67430932474
DeepCCS[M+Na]+152.21330932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.532859911
AllCCS[M+NH4]+151.532859911
AllCCS[M+Na]+152.632859911
AllCCS[M-H]-153.732859911
AllCCS[M+Na-2H]-153.732859911
AllCCS[M+HCOO]-153.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HydrocotarnineCOC1=C2CN(C)CCC2=CC2=C1OCO22684.8Standard polar33892256
HydrocotarnineCOC1=C2CN(C)CCC2=CC2=C1OCO21773.7Standard non polar33892256
HydrocotarnineCOC1=C2CN(C)CCC2=CC2=C1OCO21857.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydrocotarnine GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-0920000000-71686b6b9510631447912017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydrocotarnine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydrocotarnine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 50V, Positive-QTOFsplash10-00dl-7690000000-41efb5b82af32ab82a872021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 30V, Positive-QTOFsplash10-004l-2900000000-8985ab1eb7a93c545abd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOFsplash10-00di-0090000000-24258fcefdd9f56b61812021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOFsplash10-00di-0290000000-821780930e03db8c75332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOFsplash10-00di-0090000000-f132baf9c068c056acc42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOFsplash10-00di-0390000000-639a7bfc7cb1a8e42d5d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 50V, Positive-QTOFsplash10-05wf-3910000000-0c47ddeda51733becc842021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 30V, Positive-QTOFsplash10-004i-2900000000-6162b38ab31f98f9cfd02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 30V, Positive-QTOFsplash10-004l-1900000000-4a553e74dfc764dc5be12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 50V, Positive-QTOFsplash10-00fr-5950000000-ccaa8799361e213209842021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOFsplash10-00di-0090000000-13b13b8f64f84d0b4e482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOFsplash10-00di-0490000000-b6ea370fbea363acd7462021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocotarnine 6V, Positive-QTOFsplash10-00di-0290000000-3eb682ba84f337cbeb4a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOFsplash10-00di-0290000000-dab4f80e4edbcdde02632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 20V, Positive-QTOFsplash10-00bc-0940000000-f8af985f710565c850252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 40V, Positive-QTOFsplash10-03di-1900000000-6adf4d3b2a40925487f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 10V, Negative-QTOFsplash10-00di-0090000000-8a1e163d291b00225e2e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 20V, Negative-QTOFsplash10-00di-0390000000-07bd04395e5967053ebf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 40V, Negative-QTOFsplash10-0ukc-3930000000-25fd1532be7f4b094ecb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 10V, Negative-QTOFsplash10-00di-0090000000-f619947f25b2f196c9752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 20V, Negative-QTOFsplash10-00di-0190000000-4218e318219340d3e94d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 40V, Negative-QTOFsplash10-00ai-0910000000-866acb5cf078072bd0a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOFsplash10-00di-0090000000-5dfc485f66c2fcee5b6e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 20V, Positive-QTOFsplash10-00di-0290000000-a68323f3ed2f079f11012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocotarnine 40V, Positive-QTOFsplash10-05ox-5910000000-a6f42a0067d82a2da2ce2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011815
KNApSAcK IDC00058134
Chemspider ID3520
KEGG Compound IDC13534
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3646
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .