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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:04:03 UTC

Update Date

2021-09-26 22:51:09 UTC

HMDB ID

HMDB0243842

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Salsolinol-1-carboxylic acid

Description

Salsolinol-1-carboxylic acid, also known as sal-1-ca or 1-carboxysalsolinol, belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review a small amount of articles have been published on Salsolinol-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Salsolinol-1-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Salsolinol-1-carboxylic acid 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

HMDB0243842
     RDKit          3D
Salsolinol-1-carboxylic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7857    0.4913   -1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.2442   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.4775    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    1.3660    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    2.7192    0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -0.8766    0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.4848    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -2.1190    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.0662    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -1.1827    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.2268   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -0.3565   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.8593   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    1.8358   -1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.9858   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.0210   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.0320   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.5694   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.0927   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    3.5504    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.6908    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -2.2704    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -0.7521    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -2.8844    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -2.6145    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -2.0528    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -1.1794    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    2.6405   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    1.8718   -1.2080 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
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  2  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1533004241523542D          

 16 17  0  0  0  0            999 V2000
    0.8986    0.6320    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    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  2  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
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243842

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(NCCC2=CC(O)=C(O)C=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)

> <INCHI_KEY>
XHGLVMDBZZZXDP-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.032774423866588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-1.383656223558682

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.517872134193768

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1368066541894422

> <JCHEM_PKA_STRONGEST_BASIC>
8.563462462356489

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
57.1206

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243842
     RDKit          3D
Salsolinol-1-carboxylic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7857    0.4913   -1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.2442   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.4775    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    1.3660    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    2.7192    0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -0.8766    0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.4848    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -2.1190    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.0662    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -1.1827    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.2268   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -0.3565   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.8593   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    1.8358   -1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.9858   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.0210   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.0320   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.5694   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.0927   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    3.5504    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.6908    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -2.2704    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -0.7521    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -2.8844    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -2.6145    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -2.0528    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -1.1794    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    2.6405   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    1.8718   -1.2080 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
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  2  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.677   1.180   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       4.001  -0.770   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  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.131   2.627   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.174   0.912   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11   14                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    6                                                            
CONECT   13    5                                                            
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0243842
HETATM    1  C1  UNL     1      -1.786   0.491  -1.658  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.411   0.244  -0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.735   1.478   0.553  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.543   1.366   1.514  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.190   2.719   0.251  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.133  -0.877   0.340  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.450  -1.485   1.457  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.156  -2.119   1.009  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.672  -1.066   0.394  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.063  -1.183   0.384  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.877  -0.227  -0.185  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.260  -0.357  -0.188  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.238   0.859  -0.748  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.041   1.836  -1.327  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.863   0.986  -0.743  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.060   0.021  -0.170  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.768   0.032  -1.894  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.884   1.569  -1.885  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.022   0.093  -2.361  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.656   3.550   0.592  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.119  -0.691   0.527  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.086  -2.270   1.873  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.232  -0.752   2.256  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.442  -2.884   0.233  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.339  -2.614   1.864  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.538  -2.053   0.836  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.660  -1.179   0.242  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.602   2.641  -1.746  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.401   1.872  -1.208  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    6   16
CONECT    3    4    4    5
CONECT    5   20
CONECT    6    7   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   16
CONECT   10   11   26
CONECT   11   12   13   13
CONECT   12   27
CONECT   13   14   15
CONECT   14   28
CONECT   15   16   16   29
END

HMDB0243842
     RDKit          3D
Salsolinol-1-carboxylic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7857    0.4913   -1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.2442   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.4775    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    1.3660    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    2.7192    0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -0.8766    0.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.4848    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -2.1190    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.0662    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -1.1827    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.2268   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -0.3565   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.8593   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    1.8358   -1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.9858   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.0210   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.0320   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.5694   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    0.0927   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    3.5504    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -0.6908    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -2.2704    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -0.7521    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -2.8844    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -2.6145    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -2.0528    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -1.1794    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    2.6405   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    1.8718   -1.2080 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
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  2  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Salsolinol-1-carboxylate	Generator
SAL-1-ca	HMDB
1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid	HMDB
1-Carboxysalsolinol, (+-)-isomer	HMDB
1-Carboxysalsolinol	HMDB
Salsolinol-1-carboxylic acid	MeSH

Chemical Formula

C₁₁H₁₃NO₄

Average Molecular Weight

223.228

Monoisotopic Molecular Weight

223.084457903

IUPAC Name

6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

Traditional Name

6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(NCCC2=CC(O)=C(O)C=C12)C(O)=O

InChI Identifier

InChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)

InChI Key

XHGLVMDBZZZXDP-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

Alpha-amino acid
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Azacycle
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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)

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	-0.15	ALOGPS
logP	-1.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.14	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.12 m³·mol⁻¹	ChemAxon
Polarizability	22.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-2H]-	181.474	30932474
DeepCCS	[M+Na]+	156.708	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salsolinol-1-carboxylic acid	CC1(NCCC2=CC(O)=C(O)C=C12)C(O)=O	3407.3	Standard polar	33892256
Salsolinol-1-carboxylic acid	CC1(NCCC2=CC(O)=C(O)C=C12)C(O)=O	1972.5	Standard non polar	33892256
Salsolinol-1-carboxylic acid	CC1(NCCC2=CC(O)=C(O)C=C12)C(O)=O	2182.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salsolinol-1-carboxylic acid,4TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2CCN1[Si](C)(C)C	2239.5	Semi standard non polar	33892256
Salsolinol-1-carboxylic acid,4TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2CCN1[Si](C)(C)C	2282.0	Standard non polar	33892256
Salsolinol-1-carboxylic acid,4TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2CCN1[Si](C)(C)C	2349.1	Standard polar	33892256
Salsolinol-1-carboxylic acid,4TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2CCN1[Si](C)(C)C(C)(C)C	3099.4	Semi standard non polar	33892256
Salsolinol-1-carboxylic acid,4TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2CCN1[Si](C)(C)C(C)(C)C	3081.5	Standard non polar	33892256
Salsolinol-1-carboxylic acid,4TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2CCN1[Si](C)(C)C(C)(C)C	2774.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-0910000000-81ed1543d343c4a68a10	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salsolinol-1-carboxylic acid GC-MS (TBDMS_2_5) - 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 - Salsolinol-1-carboxylic acid 10V, Positive-QTOF	splash10-00di-0290000000-0c7433e134e83fcfc4d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol-1-carboxylic acid 20V, Positive-QTOF	splash10-004i-0910000000-367e883538ffb81f670d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol-1-carboxylic acid 40V, Positive-QTOF	splash10-0a4i-5900000000-9b945f7c4bc2dba55056	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol-1-carboxylic acid 10V, Negative-QTOF	splash10-00di-0190000000-e656030a2324cafb5b63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol-1-carboxylic acid 20V, Negative-QTOF	splash10-004i-0900000000-0be47140e33cd4eb18fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salsolinol-1-carboxylic acid 40V, Negative-QTOF	splash10-03mj-0900000000-e3d56fc6e18ca29f83eb	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

90538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100185

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 Salsolinol-1-carboxylic acid (HMDB0243842)

MOL for HMDB0243842 (Salsolinol-1-carboxylic acid)

3D MOL for HMDB0243842 (Salsolinol-1-carboxylic acid)

3D SDF for HMDB0243842 (Salsolinol-1-carboxylic acid)

3D-SDF for HMDB0243842 (Salsolinol-1-carboxylic acid)

PDB for HMDB0243842 (Salsolinol-1-carboxylic acid)

3D PDB for HMDB0243842 (Salsolinol-1-carboxylic acid)

SMILES for HMDB0243842 (Salsolinol-1-carboxylic acid)

INCHI for HMDB0243842 (Salsolinol-1-carboxylic acid)

Structure for HMDB0243842 (Salsolinol-1-carboxylic acid)

3D Structure for HMDB0243842 (Salsolinol-1-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra