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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:52:01 UTC

Update Date

2023-02-21 17:29:41 UTC

HMDB ID

HMDB0060065

Secondary Accession Numbers

HMDB60065

Metabolite Identification

Common Name

N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline

Description

N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline, also known as 1,2,3,4-tetrahydro-2-methyl-4,6,7-isoquinolinetriol or TMIQ, belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline is a very strong basic compound (based on its pKa). These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzopyridine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05091313522D          

 14 15  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060065

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC(O)C2=CC(O)=C(O)C=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c1-11-4-6-2-8(12)9(13)3-7(6)10(14)5-11/h2-3,10,12-14H,4-5H2,1H3

> <INCHI_KEY>
PIJDIPDQQMXWEM-UHFFFAOYSA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.2151

> <EXACT_MASS>
195.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.272041607440954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,2,3,4-tetrahydroisoquinoline-4,6,7-triol

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.4284042990000004

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.551228628480622

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.131356779879887

> <JCHEM_PKA_STRONGEST_BASIC>
6.917935672026054

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
53.079600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3,4-dihydro-1H-isoquinoline-4,6,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    6    8                                                       
CONECT    3    7    9                                                       
CONECT    4    6   11                                                       
CONECT    5   10   11                                                       
CONECT    6    2    4    7                                                  
CONECT    7    3    6   10                                                  
CONECT    8    2    9   12                                                  
CONECT    9    3    8   13                                                  
CONECT   10    5    7   14                                                  
CONECT   11    1    4    5                                                  
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0060065
HETATM    1  C1  UNL     1       2.836  -1.248   0.633  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.156   0.016   0.531  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.037   0.152   1.405  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.269   0.063   0.716  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.310  -0.602   1.295  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.516  -0.660   0.615  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.630  -1.313   1.124  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.618  -0.047  -0.618  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.816  -0.093  -1.318  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.551   0.627  -1.197  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.370   0.677  -0.517  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.844   1.376  -1.048  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.659   1.517  -2.424  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.029   0.526  -0.772  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.919  -1.550   1.686  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.847  -1.112   0.172  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.339  -2.050   0.037  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.098  -0.686   2.153  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.063   1.093   1.990  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.256  -1.091   2.261  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.543  -1.759   2.028  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.613  -0.576  -0.923  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.645   1.100  -2.158  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.977   2.359  -0.551  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.334   2.441  -2.572  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.949   1.137  -1.006  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.052  -0.299  -1.541  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   14
CONECT    3    4   18   19
CONECT    4    5    5   11
CONECT    5    6   20
CONECT    6    7    8    8
CONECT    7   21
CONECT    8    9   10
CONECT    9   22
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   13   14   24
CONECT   13   25
CONECT   14   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2,3,4-Tetrahydro-2-methyl-4,6,7-isoquinolinetriol	HMDB
TMIQ	HMDB
1,2,3,4-Tetrahydro-2-methyl-4,6,7-isoquinolinetriol hydrochloride	HMDB

Chemical Formula

C₁₀H₁₃NO₃

Average Molecular Weight

195.2151

Monoisotopic Molecular Weight

195.089543287

IUPAC Name

2-methyl-1,2,3,4-tetrahydroisoquinoline-4,6,7-triol

Traditional Name

2-methyl-3,4-dihydro-1H-isoquinoline-4,6,7-triol

CAS Registry Number

Not Available

SMILES

CN1CC(O)C2=CC(O)=C(O)C=C2C1

InChI Identifier

InChI=1S/C10H13NO3/c1-11-4-6-2-8(12)9(13)3-7(6)10(14)5-11/h2-3,10,12-14H,4-5H2,1H3

InChI Key

PIJDIPDQQMXWEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Polyol
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060065)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	85.5 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	0.43	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	6.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.93 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	53.08 m³·mol⁻¹	ChemAxon
Polarizability	20.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.049	31661259
DarkChem	[M-H]-	144.433	31661259
DeepCCS	[M+H]+	142.016	30932474
DeepCCS	[M-H]-	139.648	30932474
DeepCCS	[M-2H]-	174.716	30932474
DeepCCS	[M+Na]+	150.029	30932474
AllCCS	[M+H]+	143.0	32859911
AllCCS	[M+H-H2O]+	138.7	32859911
AllCCS	[M+NH4]+	146.9	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	143.8	32859911
AllCCS	[M+Na-2H]-	144.2	32859911
AllCCS	[M+HCOO]-	144.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline	CN1CC(O)C2=CC(O)=C(O)C=C2C1	2873.3	Standard polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline	CN1CC(O)C2=CC(O)=C(O)C=C2C1	1917.2	Standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline	CN1CC(O)C2=CC(O)=C(O)C=C2C1	1999.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #1	CN1CC2=CC(O)=C(O)C=C2C(O[Si](C)(C)C)C1	1984.4	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #2	CN1CC2=CC(O)=C(O[Si](C)(C)C)C=C2C(O)C1	1921.6	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TMS,isomer #3	CN1CC2=CC(O[Si](C)(C)C)=C(O)C=C2C(O)C1	1916.9	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TMS,isomer #1	CN1CC2=CC(O[Si](C)(C)C)=C(O)C=C2C(O[Si](C)(C)C)C1	1934.4	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TMS,isomer #2	CN1CC2=CC(O)=C(O[Si](C)(C)C)C=C2C(O[Si](C)(C)C)C1	1918.4	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TMS,isomer #3	CN1CC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(O)C1	1943.9	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TMS,isomer #1	CN1CC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(O[Si](C)(C)C)C1	1979.7	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #1	CN1CC2=CC(O)=C(O)C=C2C(O[Si](C)(C)C(C)(C)C)C1	2225.6	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #2	CN1CC2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(O)C1	2186.6	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,1TBDMS,isomer #3	CN1CC2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(O)C1	2180.1	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TBDMS,isomer #1	CN1CC2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C2C(O[Si](C)(C)C(C)(C)C)C1	2387.4	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TBDMS,isomer #2	CN1CC2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C2C(O[Si](C)(C)C(C)(C)C)C1	2379.6	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,2TBDMS,isomer #3	CN1CC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(O)C1	2418.5	Semi standard non polar	33892256
N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline,3TBDMS,isomer #1	CN1CC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2C(O[Si](C)(C)C(C)(C)C)C1	2622.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0900000000-95b71db475cc8b2fad2b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline GC-MS (3 TMS) - 70eV, Positive	splash10-00kk-1129000000-82107cabd2fc2ee51fc4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline 10V, Positive-QTOF	splash10-004j-0900000000-1438a4ff0536b513d051	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline 20V, Positive-QTOF	splash10-004i-0900000000-2897ff89a3d05ae4a95a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline 40V, Positive-QTOF	splash10-00dr-3900000000-6520019c985d2177069c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline 10V, Negative-QTOF	splash10-0006-0900000000-12a46802b88bbefefa52	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline 20V, Negative-QTOF	splash10-002f-0900000000-3ca8baa64e208c696124	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline 40V, Negative-QTOF	splash10-0a4i-4900000000-96b58e7cdaf96c9f3412	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157875

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE2173

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline (HMDB0060065)

MOL for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D MOL for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D SDF for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D-SDF for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

PDB for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D PDB for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

SMILES for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

INCHI for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

Structure for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

3D Structure for HMDB0060065 (N-methyl-4,6,7-trihydroxy-1,2,3,4-tetrahydroisoquinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra