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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:44:22 UTC

Update Date

2021-09-26 22:55:59 UTC

HMDB ID

HMDB0246723

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol

Description

5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol, also known as nomifensine M3 or 3'-hydroxy-4'-methoxynomifensine, belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. 4-phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety. Based on a literature review very few articles have been published on 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(8-amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol 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

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

HMDB0246723
     RDKit          3D
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.9850    1.0637   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.1805    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    0.0649    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.7776   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    0.6322   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -0.2147   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.2914   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.6646   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -1.7178   -1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -3.0457   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -0.7046   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    0.4437   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    1.2797    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    1.0496    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    2.3579    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    2.6060    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    1.7471    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    0.6802    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.9322    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -0.7948    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.5284    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    0.6807   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    2.0714   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    1.2165    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    1.4544   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    1.2261   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -0.0892   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -2.4313   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.8788    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -3.7801   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -3.0300   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -3.2657   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -0.2949   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -1.1105   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    1.1708    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.7615   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    3.0207    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    3.4375    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    1.9065    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -1.6111    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -1.4437    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  7  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
M  END

  Mrv1652309112101442D          

 21 23  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246723

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1CN(C)CC2=C1C=CC=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c1-19-9-13(11-6-7-17(21-2)16(20)8-11)12-4-3-5-15(18)14(12)10-19/h3-8,13,20H,9-10,18H2,1-2H3

> <INCHI_KEY>
DOGUAYAXSQVEBS-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O2

> <MOLECULAR_WEIGHT>
284.359

> <EXACT_MASS>
284.152477892

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.57741556522337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(8-amino-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-2-methoxyphenol

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.0359129156047704

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.941818021207743

> <JCHEM_PKA_STRONGEST_BASIC>
8.284615743415504

> <JCHEM_POLAR_SURFACE_AREA>
58.72

> <JCHEM_REFRACTIVITY>
85.62140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(8-amino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246723
     RDKit          3D
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.9850    1.0637   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.1805    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    0.0649    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.7776   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    0.6322   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -0.2147   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.2914   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.6646   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -1.7178   -1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -3.0457   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -0.7046   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    0.4437   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    1.2797    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    1.0496    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    2.3579    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    2.6060    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    1.7471    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    0.6802    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.9322    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -0.7948    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.5284    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    0.6807   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    2.0714   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    1.2165    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    1.4544   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    1.2261   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -0.0892   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -2.4313   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.8788    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -3.7801   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -3.0300   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -3.2657   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -0.2949   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -1.1105   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    1.1708    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.7615   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    3.0207    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    3.4375    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    1.9065    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -1.6111    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -1.4437    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  7  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    8                                                            
CONECT   13    4   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21   15                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0246723
HETATM    1  C1  UNL     1       5.985   1.064  -0.114  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.182   0.181   0.643  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.830   0.065   0.315  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.280   0.778  -0.705  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.946   0.632  -0.992  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.113  -0.215  -0.288  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.294  -0.291  -0.679  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.906  -1.665  -0.436  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.137  -1.718  -1.156  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.709  -3.046  -1.151  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.080  -0.705  -0.850  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.528   0.444  -0.088  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.449   1.280   0.519  1.00  0.00           C  
HETATM   14  N2  UNL     1      -4.855   1.050   0.418  1.00  0.00           N  
HETATM   15  C12 UNL     1      -2.950   2.358   1.234  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.587   2.606   1.349  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.708   1.747   0.728  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.167   0.680   0.018  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.667  -0.932   0.740  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.007  -0.795   1.038  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.566  -1.528   2.086  1.00  0.00           O  
HETATM   22  H1  UNL     1       6.222   0.681  -1.118  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.532   2.071  -0.222  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.936   1.217   0.471  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.894   1.454  -1.286  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.549   1.226  -1.821  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.393  -0.089  -1.766  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.225  -2.431  -0.844  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.013  -1.879   0.648  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.948  -3.780  -0.818  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.577  -3.030  -0.458  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.106  -3.266  -2.165  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.476  -0.295  -1.815  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.927  -1.110  -0.251  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.444   1.171   1.252  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.311   0.762  -0.473  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.649   3.021   1.714  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.176   3.438   1.899  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.355   1.906   0.794  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.023  -1.611   1.313  1.00  0.00           H  
HETATM   41  H20 UNL     1       4.532  -1.444   2.318  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   19
CONECT    7    8   18   27
CONECT    8    9   28   29
CONECT    9   10   11
CONECT   10   30   31   32
CONECT   11   12   33   34
CONECT   12   13   13   18
CONECT   13   14   15
CONECT   14   35   36
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   19   20   20   40
CONECT   20   21
CONECT   21   41
END

HMDB0246723
     RDKit          3D
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.9850    1.0637   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.1805    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    0.0649    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.7776   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    0.6322   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -0.2147   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.2914   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.6646   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -1.7178   -1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -3.0457   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -0.7046   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    0.4437   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    1.2797    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    1.0496    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    2.3579    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    2.6060    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    1.7471    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    0.6802    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.9322    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -0.7948    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.5284    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    0.6807   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    2.0714   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    1.2165    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    1.4544   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    1.2261   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -0.0892   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -2.4313   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.8788    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -3.7801   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -3.0300   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -3.2657   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -0.2949   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -1.1105   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    1.1708    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.7615   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    3.0207    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    3.4375    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    1.9065    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -1.6111    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -1.4437    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  7  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Hydroxy-4'-methoxynomifensine	HMDB
Nomifensine m3	HMDB

Chemical Formula

C₁₇H₂₀N₂O₂

Average Molecular Weight

284.359

Monoisotopic Molecular Weight

284.152477892

IUPAC Name

5-(8-amino-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-2-methoxyphenol

Traditional Name

5-(8-amino-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1CN(C)CC2=C1C=CC=C2N

InChI Identifier

InChI=1S/C17H20N2O2/c1-19-9-13(11-6-7-17(21-2)16(20)8-11)12-4-3-5-15(18)14(12)10-19/h3-8,13,20H,9-10,18H2,1-2H3

InChI Key

DOGUAYAXSQVEBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. 4-Phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

4-phenyltetrahydroisoquinolines

Direct Parent

4-phenyltetrahydroisoquinolines

Alternative Parents

Substituents

4-phenyltetrahydroisoquinoline
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	2.16	ALOGPS
logP	2.04	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.62 m³·mol⁻¹	ChemAxon
Polarizability	31.58 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	166.118	30932474
DeepCCS	[M-H]-	163.76	30932474
DeepCCS	[M-2H]-	197.037	30932474
DeepCCS	[M+Na]+	172.264	30932474
AllCCS	[M+H]+	167.3	32859911
AllCCS	[M+H-H2O]+	163.7	32859911
AllCCS	[M+NH4]+	170.7	32859911
AllCCS	[M+Na]+	171.7	32859911
AllCCS	[M-H]-	173.6	32859911
AllCCS	[M+Na-2H]-	173.4	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol	COC1=C(O)C=C(C=C1)C1CN(C)CC2=C1C=CC=C2N	3977.9	Standard polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol	COC1=C(O)C=C(C=C1)C1CN(C)CC2=C1C=CC=C2N	2511.4	Standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol	COC1=C(O)C=C(C=C1)C1CN(C)CC2=C1C=CC=C2N	2625.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C(N[Si](C)(C)C)C=CC=C32)C=C1O[Si](C)(C)C	2638.8	Semi standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C(N[Si](C)(C)C)C=CC=C32)C=C1O[Si](C)(C)C	2722.6	Standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C(N[Si](C)(C)C)C=CC=C32)C=C1O[Si](C)(C)C	3129.8	Standard polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TMS,isomer #2	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2593.7	Semi standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TMS,isomer #2	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2865.6	Standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TMS,isomer #2	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C)[Si](C)(C)C)C=C1O	3180.3	Standard polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,3TMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2617.9	Semi standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,3TMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2825.7	Standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,3TMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2949.4	Standard polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TBDMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C(N[Si](C)(C)C(C)(C)C)C=CC=C32)C=C1O[Si](C)(C)C(C)(C)C	3047.9	Semi standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TBDMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C(N[Si](C)(C)C(C)(C)C)C=CC=C32)C=C1O[Si](C)(C)C(C)(C)C	3232.3	Standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TBDMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C(N[Si](C)(C)C(C)(C)C)C=CC=C32)C=C1O[Si](C)(C)C(C)(C)C	3347.7	Standard polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TBDMS,isomer #2	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3012.6	Semi standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TBDMS,isomer #2	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3329.3	Standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,2TBDMS,isomer #2	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3340.7	Standard polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,3TBDMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3204.6	Semi standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,3TBDMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3478.0	Standard non polar	33892256
5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol,3TBDMS,isomer #1	COC1=CC=C(C2CN(C)CC3=C2C=CC=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3228.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-0590000000-a6cc712d18e4fbf39a46	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol 10V, Positive-QTOF	splash10-000i-0090000000-e554877aedfdcfac898e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol 20V, Positive-QTOF	splash10-000i-0190000000-09bb4451fb8551e112aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol 40V, Positive-QTOF	splash10-01ox-1970000000-cf91f5471d1e37fb256b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol 10V, Negative-QTOF	splash10-001i-0090000000-7ffff8c683299bed7051	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol 20V, Negative-QTOF	splash10-01q9-0790000000-377914e1da1672eae3ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol 40V, Negative-QTOF	splash10-001r-0890000000-274c9cb8c56a066dfb2a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

143024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162918

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol (HMDB0246723)

MOL for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

3D MOL for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

3D SDF for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

3D-SDF for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

PDB for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

3D PDB for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

SMILES for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

INCHI for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

Structure for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

3D Structure for HMDB0246723 (5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra