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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:50:26 UTC

Update Date

2021-09-26 23:08:32 UTC

HMDB ID

HMDB0254504

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metaphit

Description

Metaphit belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review a significant number of articles have been published on Metaphit. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metaphit is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metaphit 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

HMDB0254504
     RDKit          3D
Metaphit
 45 47  0  0  0  0  0  0  0  0999 V2000
    7.1291   -0.8432   -0.8374 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -0.5170   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -0.5739    0.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.8170    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.8364   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -2.0683   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -1.2627   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.2449   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.5825    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -0.3187    0.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.6881    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -2.4506   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -2.2071    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -0.8510    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.1168    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    1.0379   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    2.3869   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    3.4597   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    2.9764    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    1.6569    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.0379    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -2.4432   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.8843   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.4926   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.9929    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -2.1004    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -3.5647   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.1473   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -2.1677   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -3.0266    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -0.4949    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -0.9625    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.0658   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    1.0952    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    1.1623   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.3110   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    2.7263   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    2.3414   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    4.0313    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    4.2346   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    3.0648    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    3.7110    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    1.3990    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.8588    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.7752    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  2  0
 21  4  1  0
 20  9  1  0
 15 10  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
M  END

  Mrv1652309112115502D          

 21 23  0  0  0  0            999 V2000
    1.1018   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -2.0505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  2  0  0  0  0
  4 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
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254504

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C=NC1=CC=CC(=C1)C1(CCCCC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2S/c21-15-19-17-9-7-8-16(14-17)18(10-3-1-4-11-18)20-12-5-2-6-13-20/h7-9,14H,1-6,10-13H2

> <INCHI_KEY>
FGSGBQAQSPSRJK-UHFFFAOYSA-N

> <FORMULA>
C18H24N2S

> <MOLECULAR_WEIGHT>
300.46

> <EXACT_MASS>
300.166019955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.815109626971676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.509873187

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.643667157137527

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
94.70939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metaphit

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254504
     RDKit          3D
Metaphit
 45 47  0  0  0  0  0  0  0  0999 V2000
    7.1291   -0.8432   -0.8374 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -0.5170   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -0.5739    0.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.8170    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.8364   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -2.0683   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -1.2627   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.2449   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.5825    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -0.3187    0.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.6881    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -2.4506   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -2.2071    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -0.8510    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.1168    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    1.0379   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    2.3869   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    3.4597   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    2.9764    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    1.6569    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.0379    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -2.4432   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.8843   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.4926   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.9929    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -2.1004    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -3.5647   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.1473   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -2.1677   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -3.0266    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -0.4949    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -0.9625    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.0658   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    1.0952    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    1.1623   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.3110   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    2.7263   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    2.3414   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    4.0313    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    4.2346   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    3.0648    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    3.7110    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    1.3990    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.8588    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.7752    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  2  0
 21  4  1  0
 20  9  1  0
 15 10  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.057  -5.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.723  -4.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.723  -2.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.057  -2.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.390  -2.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.949  -1.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.531  -1.484   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.639  -0.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.267   1.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.214   1.504   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.321   0.434   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.120  -0.839   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.492  -2.333   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      -3.865  -3.828   0.000  0.00  0.00           S+0
HETATM   16  N   UNK     0       2.780  -0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.964   0.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.687   1.896   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.226   1.949   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.042   0.643   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.319  -0.716   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   16                                             
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    4   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0254504
HETATM    1  S1  UNL     1       7.129  -0.843  -0.837  1.00  0.00           S  
HETATM    2  C1  UNL     1       5.760  -0.517  -0.047  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.767  -0.574   0.743  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.512  -0.817   0.107  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.392  -1.836  -0.815  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.206  -2.068  -1.446  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.122  -1.263  -1.147  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.206  -0.245  -0.234  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.044   0.583   0.055  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.963  -0.319   0.683  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.840  -1.688   0.668  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.835  -2.451  -0.122  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.214  -2.207   0.480  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.247  -0.851   1.174  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.348   0.117   0.445  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.410   1.038  -1.317  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.091   2.387  -1.340  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.429   3.460  -0.550  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.587   2.976   0.457  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.204   1.657   1.055  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.401  -0.038   0.377  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.303  -2.443  -1.017  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.141  -2.884  -2.157  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.226  -1.493  -1.714  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.170  -1.993   1.780  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.183  -2.100   0.712  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.619  -3.565  -0.115  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.916  -2.147  -1.173  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.975  -2.168  -0.324  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.505  -3.027   1.165  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.310  -0.495   1.147  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.942  -0.963   2.237  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.641   0.066  -0.610  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.461   1.095   0.934  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.482   1.162  -1.998  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.057   0.311  -1.801  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.070   2.726  -2.407  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.180   2.341  -1.105  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.230   4.031   0.010  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.079   4.235  -1.158  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.592   3.065   0.067  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.551   3.711   1.321  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.885   1.399   1.861  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.773   1.859   1.604  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.544   0.775   1.094  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    5   21
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9   21   21
CONECT    9   10   16   20
CONECT   10   11   15
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   14   29   30
CONECT   14   15   31   32
CONECT   15   33   34
CONECT   16   17   35   36
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   20   41   42
CONECT   20   43   44
CONECT   21   45
END

HMDB0254504
     RDKit          3D
Metaphit
 45 47  0  0  0  0  0  0  0  0999 V2000
    7.1291   -0.8432   -0.8374 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -0.5170   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -0.5739    0.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.8170    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.8364   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -2.0683   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -1.2627   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.2449   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.5825    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -0.3187    0.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.6881    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -2.4506   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -2.2071    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -0.8510    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.1168    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    1.0379   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    2.3869   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    3.4597   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    2.9764    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    1.6569    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.0379    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -2.4432   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.8843   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.4926   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.9929    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -2.1004    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -3.5647   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.1473   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -2.1677   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -3.0266    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -0.4949    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -0.9625    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.0658   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    1.0952    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    1.1623   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.3110   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    2.7263   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    2.3414   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    4.0313    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    4.2346   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    3.0648    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    3.7110    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    1.3990    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.8588    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.7752    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  8 21  2  0
 21  4  1  0
 20  9  1  0
 15 10  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(1-(3-Isothiocyanatophenyl)cyclohexyl)piperidine	HMDB

Chemical Formula

C₁₈H₂₄N₂S

Average Molecular Weight

300.46

Monoisotopic Molecular Weight

300.166019955

IUPAC Name

1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine

Traditional Name

metaphit

CAS Registry Number

Not Available

SMILES

S=C=NC1=CC=CC(=C1)C1(CCCCC1)N1CCCCC1

InChI Identifier

InChI=1S/C18H24N2S/c21-15-19-17-9-7-8-16(14-17)18(10-3-1-4-11-18)20-12-5-2-6-13-20/h7-9,14H,1-6,10-13H2

InChI Key

FGSGBQAQSPSRJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Cyclohexylamine
Aralkylamine
Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organosulfur compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.71	ALOGPS
logP	5.51	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.71 m³·mol⁻¹	ChemAxon
Polarizability	34.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	170.176	30932474
DeepCCS	[M-H]-	167.818	30932474
DeepCCS	[M-2H]-	201.057	30932474
DeepCCS	[M+Na]+	176.283	30932474
AllCCS	[M+H]+	171.4	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	174.3	32859911
AllCCS	[M+Na]+	175.1	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	176.9	32859911
AllCCS	[M+HCOO]-	177.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metaphit	S=C=NC1=CC=CC(=C1)C1(CCCCC1)N1CCCCC1	3693.4	Standard polar	33892256
Metaphit	S=C=NC1=CC=CC(=C1)C1(CCCCC1)N1CCCCC1	2419.5	Standard non polar	33892256
Metaphit	S=C=NC1=CC=CC(=C1)C1(CCCCC1)N1CCCCC1	2643.1	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 - Metaphit GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pi-1590000000-1e943cadb42b3fa852ee	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metaphit GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaphit 10V, Positive-QTOF	splash10-0udi-0019000000-90e874af747c7d50c34f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaphit 20V, Positive-QTOF	splash10-0gb9-3293000000-1d3067be5f25c5535d91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaphit 40V, Positive-QTOF	splash10-0a4i-2910000000-81af35247f6d3bb1c266	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaphit 10V, Negative-QTOF	splash10-0002-0090000000-2a47198bad7337813dd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaphit 20V, Negative-QTOF	splash10-0002-1190000000-aed38dd00507dfcbf9fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaphit 40V, Negative-QTOF	splash10-0a4i-9330000000-e096ec1ed39173a9c3e3	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

102730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metaphit

METLIN ID

Not Available

PubChem Compound

114745

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 Metaphit (HMDB0254504)

MOL for HMDB0254504 (Metaphit)

3D MOL for HMDB0254504 (Metaphit)

3D SDF for HMDB0254504 (Metaphit)

3D-SDF for HMDB0254504 (Metaphit)

PDB for HMDB0254504 (Metaphit)

3D PDB for HMDB0254504 (Metaphit)

SMILES for HMDB0254504 (Metaphit)

INCHI for HMDB0254504 (Metaphit)

Structure for HMDB0254504 (Metaphit)

3D Structure for HMDB0254504 (Metaphit)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra