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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:41:16 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0257029

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quinacainol

Description

1-(2-tert-butylquinolin-4-yl)-3-(piperidin-4-yl)propan-1-ol belongs to the class of organic compounds known as 4-quinolinemethanols. These are organoheterocyclic compounds containing a quinoline moiety substituted at the 4-position with a methanol. Based on a literature review very few articles have been published on 1-(2-tert-butylquinolin-4-yl)-3-(piperidin-4-yl)propan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinacainol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinacainol 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

HMDB0257029
     RDKit          3D
QUINACAINOL
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.7157    1.7081   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.5108   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995    1.3224   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    2.7379    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.3060   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.3092   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -0.8601    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.9197    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.1936    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.4585   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -0.6344   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.2106    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -0.2977    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    0.4781   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    1.8805    0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    2.4038    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.5828   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -2.0918    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -3.2593    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -4.4716    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -4.4623    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -3.2721    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -2.0448    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.8886   -0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    0.9300   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6503    1.5619   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629    0.4454   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1491    3.3974    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    2.5867    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    3.3657   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3734    0.4894    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8736    0.0865    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5292    3.4709    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8394    1.2753   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    2.0330   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -3.3272    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -5.3990    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -5.4223    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -3.2844   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
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 13 14  1  0
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  7 18  2  0
 18 19  1  0
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 20 21  1  0
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 22 23  1  0
 23 24  2  0
 24  5  1  0
 17 12  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
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  4 33  1  0
  6 34  1  0
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 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END


  Mrv1652309112119412D          

 24 26  0  0  0  0            999 V2000
   -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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    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
    1.4289    0.0000    0.0000 N   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
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   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   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    2.1434   -2.8875    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
  2  4  1  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257029

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(O)CCC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O/c1-21(2,3)20-14-17(16-6-4-5-7-18(16)23-20)19(24)9-8-15-10-12-22-13-11-15/h4-7,14-15,19,22,24H,8-13H2,1-3H3

> <INCHI_KEY>
OPNPUTUBENWDBA-UHFFFAOYSA-N

> <FORMULA>
C21H30N2O

> <MOLECULAR_WEIGHT>
326.484

> <EXACT_MASS>
326.235813594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29222933893203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-tert-butylquinolin-4-yl)-3-(piperidin-4-yl)propan-1-ol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.269766908666668

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.503032601799127

> <JCHEM_PKA_STRONGEST_BASIC>
10.355883521265156

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
99.0127

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-tert-butylquinolin-4-yl)-3-(piperidin-4-yl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257029
     RDKit          3D
QUINACAINOL
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.7157    1.7081   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.5108   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995    1.3224   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    2.7379    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.3060   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.3092   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -0.8601    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.9197    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.1936    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.4585   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -0.6344   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.2106    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8886    1.8805    0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    2.4038    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.5828   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0752   -3.2593    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -4.4716    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -4.4623    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0935   -2.0448    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.8886   -0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3224    2.3702   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4453    2.4094    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.2753   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    2.0330   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -3.3272    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -5.3990    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -5.4223    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -3.2844   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  5  1  0
 17 12  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
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 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  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      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   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       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    5                                                       
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0257029
HETATM    1  C1  UNL     1      -3.716   1.708  -2.073  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.809   1.511  -0.544  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.300   1.322  -0.252  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.297   2.738   0.136  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.035   0.306  -0.236  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.687   0.309  -0.001  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.040  -0.860   0.304  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.387  -0.920   0.675  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.505   0.194   1.610  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.213  -0.459  -0.528  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.659  -0.634  -0.324  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.424   0.211   0.628  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.867  -0.298   0.710  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.847   0.478  -0.080  1.00  0.00           C  
HETATM   15  N1  UNL     1       5.889   1.880   0.267  1.00  0.00           N  
HETATM   16  C14 UNL     1       4.561   2.404   0.551  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.524   1.583  -0.114  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.753  -2.092   0.382  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.075  -3.259   0.643  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.771  -4.472   0.662  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.117  -4.462   0.420  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.765  -3.272   0.160  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.094  -2.045   0.139  1.00  0.00           C  
HETATM   24  N2  UNL     1      -3.704  -0.889  -0.157  1.00  0.00           N  
HETATM   25  H1  UNL     1      -4.364   0.930  -2.559  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.002   2.726  -2.346  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.650   1.562  -2.343  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.663   0.445  -0.781  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.791   2.220  -0.726  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.520   1.341   0.806  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.149   3.397   0.500  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.681   2.587   1.029  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.684   3.366  -0.577  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.134   1.262  -0.044  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.763  -1.760   1.203  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.373   0.489   1.909  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.958   0.585  -0.772  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.894  -1.075  -1.416  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.174  -0.549  -1.335  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.837  -1.727  -0.065  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.062   0.388   1.599  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.219  -0.373   1.764  1.00  0.00           H  
HETATM   43  H19 UNL     1       4.857  -1.340   0.321  1.00  0.00           H  
HETATM   44  H20 UNL     1       5.728   0.329  -1.164  1.00  0.00           H  
HETATM   45  H21 UNL     1       6.874   0.087   0.242  1.00  0.00           H  
HETATM   46  H22 UNL     1       6.322   2.370  -0.534  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.529   3.471   0.156  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.445   2.409   1.655  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.839   1.275  -1.148  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.535   2.033  -0.126  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.032  -3.327   0.825  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.214  -5.399   0.864  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.677  -5.422   0.438  1.00  0.00           H  
HETATM   54  H30 UNL     1      -4.812  -3.284  -0.038  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    5
CONECT    3   28   29   30
CONECT    4   31   32   33
CONECT    5    6    6   24
CONECT    6    7   34
CONECT    7    8   18   18
CONECT    8    9   10   35
CONECT    9   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   17   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46
CONECT   16   17   47   48
CONECT   17   49   50
CONECT   18   19   23
CONECT   19   20   20   51
CONECT   20   21   52
CONECT   21   22   22   53
CONECT   22   23   54
CONECT   23   24   24
END

HMDB0257029
     RDKit          3D
QUINACAINOL
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.7157    1.7081   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.5108   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995    1.3224   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    2.7379    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.3060   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.3092   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -0.8601    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.9197    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    0.1936    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.4585   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -0.6344   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.2106    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -0.2977    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    0.4781   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    1.8805    0.2671 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    2.4038    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.5828   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -2.0918    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -3.2593    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -4.4716    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -4.4623    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -3.2721    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -2.0448    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.8886   -0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    0.9300   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    2.7258   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    1.5619   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629    0.4454   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    2.2200   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205    1.3406    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    3.3974    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    2.5867    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    3.3657   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.2625   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -1.7597    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    0.4894    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    0.5852   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -1.0749   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -0.5487   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.7272   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.3883    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -0.3729    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -1.3397    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    0.3292   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    0.0865    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    2.3702   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    3.4709    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    2.4094    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.2753   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    2.0330   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -3.3272    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -5.3990    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -5.4223    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -3.2844   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  5  1  0
 17 12  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-(2-Tert-butylquinolyl))-3-(4-piperidyl)propanol	MeSH

Chemical Formula

C₂₁H₃₀N₂O

Average Molecular Weight

326.484

Monoisotopic Molecular Weight

326.235813594

IUPAC Name

1-(2-tert-butylquinolin-4-yl)-3-(piperidin-4-yl)propan-1-ol

Traditional Name

1-(2-tert-butylquinolin-4-yl)-3-(piperidin-4-yl)propan-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(O)CCC1CCNCC1

InChI Identifier

InChI=1S/C21H30N2O/c1-21(2,3)20-14-17(16-6-4-5-7-18(16)23-20)19(24)9-8-15-10-12-22-13-11-15/h4-7,14-15,19,22,24H,8-13H2,1-3H3

InChI Key

OPNPUTUBENWDBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-quinolinemethanols. These are organoheterocyclic compounds containing a quinoline moiety substituted at the 4-position with a methanol.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

4-quinolinemethanols

Direct Parent

4-quinolinemethanols

Alternative Parents

Substituents

4-quinolinemethanol
Aralkylamine
Piperidine
Pyridine
Benzenoid
Heteroaromatic compound
Secondary alcohol
Secondary aliphatic amine
Azacycle
Secondary amine
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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)

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	4.37	ALOGPS
logP	4.27	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	10.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.01 m³·mol⁻¹	ChemAxon
Polarizability	39.29 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]+	176.022	30932474
DeepCCS	[M-H]-	173.664	30932474
DeepCCS	[M-2H]-	207.048	30932474
DeepCCS	[M+Na]+	182.276	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.2	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
QUINACAINOL	CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(O)CCC1CCNCC1	2902.9	Standard polar	33892256
QUINACAINOL	CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(O)CCC1CCNCC1	2590.3	Standard non polar	33892256
QUINACAINOL	CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(O)CCC1CCNCC1	2710.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
QUINACAINOL,2TMS,isomer #1	CC(C)(C)C1=CC(C(CCC2CCN([Si](C)(C)C)CC2)O[Si](C)(C)C)=C2C=CC=CC2=N1	2808.8	Semi standard non polar	33892256
QUINACAINOL,2TMS,isomer #1	CC(C)(C)C1=CC(C(CCC2CCN([Si](C)(C)C)CC2)O[Si](C)(C)C)=C2C=CC=CC2=N1	2793.8	Standard non polar	33892256
QUINACAINOL,2TMS,isomer #1	CC(C)(C)C1=CC(C(CCC2CCN([Si](C)(C)C)CC2)O[Si](C)(C)C)=C2C=CC=CC2=N1	3304.9	Standard polar	33892256
QUINACAINOL,2TBDMS,isomer #1	CC(C)(C)C1=CC(C(CCC2CCN([Si](C)(C)C(C)(C)C)CC2)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	3252.3	Semi standard non polar	33892256
QUINACAINOL,2TBDMS,isomer #1	CC(C)(C)C1=CC(C(CCC2CCN([Si](C)(C)C(C)(C)C)CC2)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	3200.1	Standard non polar	33892256
QUINACAINOL,2TBDMS,isomer #1	CC(C)(C)C1=CC(C(CCC2CCN([Si](C)(C)C(C)(C)C)CC2)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	3484.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quinacainol GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gj-9576000000-0d79769c413950cb10ca	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinacainol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinacainol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinacainol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinacainol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinacainol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

50086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55464

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 Quinacainol (HMDB0257029)

MOL for HMDB0257029 (Quinacainol)

3D MOL for HMDB0257029 (Quinacainol)

3D SDF for HMDB0257029 (Quinacainol)

3D-SDF for HMDB0257029 (Quinacainol)

PDB for HMDB0257029 (Quinacainol)

3D PDB for HMDB0257029 (Quinacainol)

SMILES for HMDB0257029 (Quinacainol)

INCHI for HMDB0257029 (Quinacainol)

Structure for HMDB0257029 (Quinacainol)

3D Structure for HMDB0257029 (Quinacainol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra