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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:27:25 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033701

Secondary Accession Numbers

HMDB33701

Metabolite Identification

Common Name

Hydrocotarnine

Description

Hydrocotarnine belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review a significant number of articles have been published on Hydrocotarnine.

Structure

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

HMDB0033701
     RDKit          3D
Hydrocotarnine
 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4040    3.0088   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    2.1230    0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.7606    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.1911   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -1.1763   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.9681   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -1.4156    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.0451    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.2549    0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.9199    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -1.9331    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -1.8130   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -0.7722   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    0.3820   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    0.1185    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    1.1001   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    2.6602   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    3.9666   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    3.2446   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -3.0373   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.0600    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.9851    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -2.6891   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -2.1426    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.4660   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -1.1829   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.2071    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.5509    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    1.0964    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    1.7711   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6863    0.7844 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8  3  1  0
 16  4  1  0
 11  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
M  END

  Mrv0541 05061307182D          

 16 18  0  0  0  0            999 V2000
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033701

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2CN(C)CCC2=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3

> <INCHI_KEY>
XXANNZJIZQTCBP-UHFFFAOYSA-N

> <FORMULA>
C12H15NO3

> <MOLECULAR_WEIGHT>
221.2524

> <EXACT_MASS>
221.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.482077304413117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.4200932913333335

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.126656126651668

> <JCHEM_POLAR_SURFACE_AREA>
30.930000000000003

> <JCHEM_REFRACTIVITY>
60.140400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocotarnine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033701
     RDKit          3D
Hydrocotarnine
 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4040    3.0088   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    2.1230    0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.7606    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.1911   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -1.1763   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.9681   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -1.4156    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.0451    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.2549    0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.9199    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -1.9331    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -1.8130   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -0.7722   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    0.3820   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    0.1185    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    1.1001   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    2.6602   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    3.9666   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    3.2446   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -3.0373   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.0600    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.9851    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -2.6891   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -2.1426    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.4660   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -1.1829   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.2071    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.5509    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    1.0964    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    1.7711   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6863    0.7844 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8  3  1  0
 16  4  1  0
 11  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.531   3.613   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    4    8                                                       
CONECT    4    3   13                                                       
CONECT    5    8   10                                                       
CONECT    6    9   13                                                       
CONECT    7   15   16                                                       
CONECT    8    3    5    9                                                  
CONECT    9    6    8   11                                                  
CONECT   10    5   12   15                                                  
CONECT   11    9   12   14                                                  
CONECT   12   10   11   16                                                  
CONECT   13    1    4    6                                                  
CONECT   14    2   11                                                       
CONECT   15    7   10                                                       
CONECT   16    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0033701
HETATM    1  C1  UNL     1      -1.404   3.009  -0.767  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.159   2.123   0.289  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.036   0.761   0.180  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.199   0.191  -0.046  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.296  -1.176  -0.151  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.820  -1.968  -0.033  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.077  -1.416   0.195  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.173  -0.045   0.300  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.499   0.255   0.523  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.093  -0.920   1.034  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.346  -1.933   0.355  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.609  -1.813  -0.394  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.452  -0.772  -1.137  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.609   0.382  -0.310  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.229   0.119   0.952  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.362   1.100  -0.164  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.949   2.660  -1.728  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.869   3.967  -0.525  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.470   3.245  -0.922  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.695  -3.037  -0.123  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.839  -1.060   2.120  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.160  -0.985   0.833  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.547  -2.689  -1.063  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.099  -2.143   0.533  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.814  -0.466  -2.012  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.375  -1.183  -1.537  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.548  -0.207   1.744  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.096  -0.551   0.806  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.666   1.096   1.308  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.270   1.771  -1.043  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.420   1.686   0.784  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   12
CONECT    6    7   20
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   11   21   22
CONECT   12   13   23   24
CONECT   13   14   25   26
CONECT   14   15   16
CONECT   15   27   28   29
CONECT   16   30   31
END

HMDB0033701
     RDKit          3D
Hydrocotarnine
 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4040    3.0088   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    2.1230    0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.7606    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.1911   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -1.1763   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.9681   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -1.4156    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.0451    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.2549    0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.9199    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -1.9331    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -1.8130   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -0.7722   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    0.3820   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    0.1185    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    1.1001   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    2.6602   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    3.9666   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    3.2446   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -3.0373   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.0600    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.9851    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -2.6891   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -2.1426    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.4660   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -1.1829   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.2071    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.5509    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    1.0964    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    1.7711   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6863    0.7844 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8  3  1  0
 16  4  1  0
 11  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydrocotarnine hydrobromide	MeSH
Hydrocotarnine hydrochloride	MeSH
Hydrocotarnine hydrochloride monohydrate	MeSH
1,2,3,4-tetrahydro-8-Methoxy-2-methyl-6,7-methylenedioxyisoquinoline	HMDB
1,2,3,4-tetrahydro-8-Methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9ci	HMDB
Hydrocotarnin	HMDB
Hydrocotarnine hydrochloride (JP15)	HMDB
Hydrocotarnine	MeSH

Chemical Formula

C₁₂H₁₅NO₃

Average Molecular Weight

221.2524

Monoisotopic Molecular Weight

221.105193351

IUPAC Name

4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

Traditional Name

hydrocotarnine

CAS Registry Number

550-10-7

SMILES

COC1=C2CN(C)CCC2=CC2=C1OCO2

InChI Identifier

InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3

InChI Key

XXANNZJIZQTCBP-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
Benzodioxole
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Acetal
Oxacycle
Azacycle
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033701)
Cytoplasm (HMDB: HMDB0033701)

Source

Exogenous

Exogenous (HMDB: HMDB0033701)

Food

Food (HMDB: HMDB0033701)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033701)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	55.5 - 56.5 °C	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	9.06 g/L	ALOGPS
logP	1.22	ALOGPS
logP	1.42	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	7.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.14 m³·mol⁻¹	ChemAxon
Polarizability	23.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.893	31661259
DarkChem	[M-H]-	149.269	31661259
DeepCCS	[M+H]+	143.087	30932474
DeepCCS	[M-H]-	139.654	30932474
DeepCCS	[M-2H]-	176.674	30932474
DeepCCS	[M+Na]+	152.213	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	153.7	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	153.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydrocotarnine	COC1=C2CN(C)CCC2=CC2=C1OCO2	2684.8	Standard polar	33892256
Hydrocotarnine	COC1=C2CN(C)CCC2=CC2=C1OCO2	1773.7	Standard non polar	33892256
Hydrocotarnine	COC1=C2CN(C)CCC2=CC2=C1OCO2	1857.5	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 - Hydrocotarnine GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-0920000000-71686b6b951063144791	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrocotarnine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrocotarnine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 50V, Positive-QTOF	splash10-00dl-7690000000-41efb5b82af32ab82a87	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 30V, Positive-QTOF	splash10-004l-2900000000-8985ab1eb7a93c545abd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOF	splash10-00di-0090000000-24258fcefdd9f56b6181	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOF	splash10-00di-0290000000-821780930e03db8c7533	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOF	splash10-00di-0090000000-f132baf9c068c056acc4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOF	splash10-00di-0390000000-639a7bfc7cb1a8e42d5d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 50V, Positive-QTOF	splash10-05wf-3910000000-0c47ddeda51733becc84	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 30V, Positive-QTOF	splash10-004i-2900000000-6162b38ab31f98f9cfd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 30V, Positive-QTOF	splash10-004l-1900000000-4a553e74dfc764dc5be1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 50V, Positive-QTOF	splash10-00fr-5950000000-ccaa8799361e21320984	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOF	splash10-00di-0090000000-13b13b8f64f84d0b4e48	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOF	splash10-00di-0490000000-b6ea370fbea363acd746	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrocotarnine 6V, Positive-QTOF	splash10-00di-0290000000-3eb682ba84f337cbeb4a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOF	splash10-00di-0290000000-dab4f80e4edbcdde0263	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 20V, Positive-QTOF	splash10-00bc-0940000000-f8af985f710565c85025	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 40V, Positive-QTOF	splash10-03di-1900000000-6adf4d3b2a40925487f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 10V, Negative-QTOF	splash10-00di-0090000000-8a1e163d291b00225e2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 20V, Negative-QTOF	splash10-00di-0390000000-07bd04395e5967053ebf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 40V, Negative-QTOF	splash10-0ukc-3930000000-25fd1532be7f4b094ecb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 10V, Negative-QTOF	splash10-00di-0090000000-f619947f25b2f196c975	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 20V, Negative-QTOF	splash10-00di-0190000000-4218e318219340d3e94d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 40V, Negative-QTOF	splash10-00ai-0910000000-866acb5cf078072bd0a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 10V, Positive-QTOF	splash10-00di-0090000000-5dfc485f66c2fcee5b6e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 20V, Positive-QTOF	splash10-00di-0290000000-a68323f3ed2f079f1101	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocotarnine 40V, Positive-QTOF	splash10-05ox-5910000000-a6f42a0067d82a2da2ce	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3646

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hydrocotarnine (HMDB0033701)

MOL for HMDB0033701 (Hydrocotarnine)

3D MOL for HMDB0033701 (Hydrocotarnine)

3D SDF for HMDB0033701 (Hydrocotarnine)

3D-SDF for HMDB0033701 (Hydrocotarnine)

PDB for HMDB0033701 (Hydrocotarnine)

3D PDB for HMDB0033701 (Hydrocotarnine)

SMILES for HMDB0033701 (Hydrocotarnine)

INCHI for HMDB0033701 (Hydrocotarnine)

Structure for HMDB0033701 (Hydrocotarnine)

3D Structure for HMDB0033701 (Hydrocotarnine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra