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Showing metabocard for 1,2,3,4-Tetrahydroisoquinoline (HMDB0012489)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:01:34 UTC
Update Date2023-02-21 17:17:49 UTC
HMDB IDHMDB0012489
Secondary Accession Numbers
  • HMDB12489
Metabolite Identification
Common Name1,2,3,4-Tetrahydroisoquinoline
DescriptionTetrahydroisoquinoline is a secondary amine with the chemical formula C9H11N.Like other secondary amines, tetrahydroisoquinoline can be oxidized to the corresponding nitrone using hydrogen peroxide, catalyzed by selenium dioxide.The tetrahydroisoquinoline skeleton is commonly encountered in pharmaceutical drugs, notably quaternary ammonium muscle relaxants. Tetrahydroisoquinoline derivatives may be formed in the body as metabolites of some drugs, and this was once thought to be involved in the development of alcoholism.This theory has now been discredited and is no longer generally accepted by the scientific community, but endogenous production of neurotoxic tetrahydroisoquinoline derivatives such as norsalsolinol continue to be investigated as possible causes for some conditions such as Parkinson's disease.{from wiki).
Structure
Data?1676999869
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012489 (1,2,3,4-Tetrahydroisoquinoline)


  Mrv0541 02251208052D          

 10 11  0  0  0  0            999 V2000
   12.3309  -15.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454  -15.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7600  -15.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745  -15.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1884  -15.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1884  -14.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745  -14.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7600  -14.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454  -14.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309  -14.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012489 (1,2,3,4-Tetrahydroisoquinoline)

HMDB0012489
     RDKit          3D
1,2,3,4-Tetrahydroisoquinoline
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.6146    0.5645   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.8065   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -1.4299   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -0.7119   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.6570    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    1.2745   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    1.4302    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075    0.6212   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.6520    0.6694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -1.4718    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    1.0450   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -1.3515   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -2.5079   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    2.3413    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.5320    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    2.4286   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    0.4560   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    1.1045    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -0.4655    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -2.3644    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.6934   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  1  0
 10  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0012489 (1,2,3,4-Tetrahydroisoquinoline)


  Mrv0541 02251208052D          

 10 11  0  0  0  0            999 V2000
   12.3309  -15.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454  -15.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7600  -15.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745  -15.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1884  -15.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1884  -14.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745  -14.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7600  -14.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454  -14.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309  -14.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012489

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2=C(CN1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2

> <INCHI_KEY>
UWYZHKAOTLEWKK-UHFFFAOYSA-N

> <FORMULA>
C9H11N

> <MOLECULAR_WEIGHT>
133.1903

> <EXACT_MASS>
133.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.334677667060854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.571483152

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.356847985019048

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
42.6156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydroisoquinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0012489 (1,2,3,4-Tetrahydroisoquinoline)

HMDB0012489
     RDKit          3D
1,2,3,4-Tetrahydroisoquinoline
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.6146    0.5645   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.8065   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -1.4299   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -0.7119   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.6570    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    1.2745   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    1.4302    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075    0.6212   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.6520    0.6694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -1.4718    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    1.0450   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -1.3515   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -2.5079   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    2.3413    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.5320    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    2.4286   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    0.4560   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    1.1045    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -0.4655    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -2.3644    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.6934   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  1  0
 10  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0012489 (1,2,3,4-Tetrahydroisoquinoline)

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      23.018 -28.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.351 -29.656   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.685 -28.886   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.019 -29.656   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.352 -28.886   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.352 -27.346   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.019 -26.576   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.685 -27.346   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.351 -26.576   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      23.018 -27.346   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0012489 (1,2,3,4-Tetrahydroisoquinoline)

COMPND    HMDB0012489
HETATM    1  C1  UNL     1       2.615   0.565  -0.340  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.559  -0.806  -0.501  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.325  -1.430  -0.374  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.174  -0.712  -0.095  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.228   0.657   0.066  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.463   1.275  -0.062  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.006   1.430   0.367  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.207   0.621  -0.040  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.130  -0.652   0.669  1.00  0.00           N  
HETATM   10  C9  UNL     1      -1.121  -1.472   0.026  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.580   1.045  -0.441  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.469  -1.351  -0.719  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.324  -2.508  -0.508  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.481   2.341   0.068  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.043   1.532   1.487  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.983   2.429  -0.123  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.237   0.456  -1.117  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.148   1.105   0.306  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.893  -0.466   1.660  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.968  -2.364   0.657  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.482  -1.693  -0.987  1.00  0.00           H  
CONECT    1    2    2    6   11
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5   10
CONECT    5    6    6    7
CONECT    6   14
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   10   19
CONECT   10   20   21
END
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SMILES for HMDB0012489 (1,2,3,4-Tetrahydroisoquinoline)

C1CC2=C(CN1)C=CC=C2
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INCHI for HMDB0012489 (1,2,3,4-Tetrahydroisoquinoline)

InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1234-TetrahydroisoquinolineChEMBL, HMDB
1234-tetrahydro-IsoquinolineChEMBL, HMDB
TetrahydroisoquinolineHMDB, MeSH
1,2,3,4-tetrahydro-2-AzanaphthaleneHMDB, MeSH
1,2,3,4-tetrahydro-2-IsoquinolineHMDB
1,2,3,4-TetrahydroleucolineHMDB
HCL OF 1,2,3,4-TetrahydroisoquinolineMeSH, HMDB
3,4-Dihydro-1H-isoquinolineMeSH
Chemical FormulaC9H11N
Average Molecular Weight133.1903
Monoisotopic Molecular Weight133.089149357
IUPAC Name1,2,3,4-tetrahydroisoquinoline
Traditional Nametetrahydroisoquinoline
CAS Registry Number14099-81-1
SMILES
C1CC2=C(CN1)C=CC=C2
InChI Identifier
InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
InChI KeyUWYZHKAOTLEWKK-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
  • Aralkylamine
  • Benzenoid
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point< -15 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.81 g/LALOGPS
logP1.31ALOGPS
logP1.57ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)9.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.62 m³·mol⁻¹ChemAxon
Polarizability15.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.77931661259
DarkChem[M-H]-123.7831661259
DeepCCS[M+H]+130.230932474
DeepCCS[M-H]-126.76830932474
DeepCCS[M-2H]-164.09730932474
DeepCCS[M+Na]+139.17730932474
AllCCS[M+H]+126.932859911
AllCCS[M+H-H2O]+122.032859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.832859911
AllCCS[M-H]-128.532859911
AllCCS[M+Na-2H]-129.832859911
AllCCS[M+HCOO]-131.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 2.9 minutes32390414
Predicted by Siyang on May 30, 20228.9706 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.88 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid637.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid309.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid68.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid276.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)639.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid668.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid222.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid704.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid189.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate499.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA401.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water96.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,4-TetrahydroisoquinolineC1CC2=C(CN1)C=CC=C21838.9Standard polar33892256
1,2,3,4-TetrahydroisoquinolineC1CC2=C(CN1)C=CC=C21233.4Standard non polar33892256
1,2,3,4-TetrahydroisoquinolineC1CC2=C(CN1)C=CC=C21264.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2,3,4-Tetrahydroisoquinoline,1TMS,isomer #1C[Si](C)(C)N1CCC2=CC=CC=C2C11428.5Semi standard non polar33892256
1,2,3,4-Tetrahydroisoquinoline,1TMS,isomer #1C[Si](C)(C)N1CCC2=CC=CC=C2C11385.5Standard non polar33892256
1,2,3,4-Tetrahydroisoquinoline,1TMS,isomer #1C[Si](C)(C)N1CCC2=CC=CC=C2C11736.3Standard polar33892256
1,2,3,4-Tetrahydroisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC2=CC=CC=C2C11670.3Semi standard non polar33892256
1,2,3,4-Tetrahydroisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC2=CC=CC=C2C11654.2Standard non polar33892256
1,2,3,4-Tetrahydroisoquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC2=CC=CC=C2C11941.6Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB029096
KNApSAcK IDNot Available
Chemspider ID6779
KEGG Compound IDNot Available
BioCyc IDDIHYDRO-DIOH-BENZOATE
BiGG IDNot Available
Wikipedia LinkTetrahydroisoquinoline
METLIN IDNot Available
PubChem Compound7046
PDB IDNot Available
ChEBI ID114116
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