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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:09:18 UTC

Update Date

2021-09-26 23:13:30 UTC

HMDB ID

HMDB0257253

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-

Description

1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-, also known as 3,4-DMDP or N-(3,4-dimethyloxyphenethyl)-N-methyl-2-(2-naphthyl)-1,3-dithiane-2-propylamine, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dithiane-2-propanamine, n-(2-(3,4-dimethoxyphenyl)ethyl)-n-methyl-2-(2-naphthalenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)- 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


  Mrv1652309112120092D          

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M  END

HMDB0257253
     RDKit          3D
1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-na...
 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112120092D          

 33 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0257253

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CCN(C)CCCC2(SCCCS2)C2=CC3=CC=CC=C3C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO2S2/c1-29(17-14-22-10-13-26(30-2)27(20-22)31-3)16-6-15-28(32-18-7-19-33-28)25-12-11-23-8-4-5-9-24(23)21-25/h4-5,8-13,20-21H,6-7,14-19H2,1-3H3

> <INCHI_KEY>
YEXYNWAZYPPKQD-UHFFFAOYSA-N

> <FORMULA>
C28H35NO2S2

> <MOLECULAR_WEIGHT>
481.71

> <EXACT_MASS>
481.210921719

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.138676989761144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(3,4-dimethoxyphenyl)ethyl](methyl){3-[2-(naphthalen-2-yl)-1,3-dithian-2-yl]propyl}amine

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.673037312666665

> <ALOGPS_LOGS>
-7.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.677408230928888

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
144.94589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(3,4-dimethoxyphenyl)ethyl](methyl){3-[2-(naphthalen-2-yl)-1,3-dithian-2-yl]propyl}amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257253
     RDKit          3D
1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-na...
 68 71  0  0  0  0  0  0  0  0999 V2000
    9.0113    0.3471   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301   -0.3003   -0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -0.1147   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    0.6539   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    0.8242   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    0.2212    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    0.5109    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.2878    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    0.2440    0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    0.0667    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    1.1953   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    0.6823   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -0.1277   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.5631   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791   -0.3249   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -0.0619   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677   -0.7854   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -1.8245   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6504   -2.5596   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675   -3.5627    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -3.8693    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -3.1313    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -2.1167    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -1.3545    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    1.1662    0.7348 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    2.7170    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    3.7151    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    3.5336   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    1.9944   -1.9515 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -0.5524    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -0.7162    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -1.4827    1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482   -2.1300    2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    0.1692   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791    1.4571   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    0.0470   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    1.1189   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.4299   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.4351    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    1.6102    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -0.1667   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.3497    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.4694    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.6161    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.9795    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.8663    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    1.9537   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.4884   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279   -0.0173   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.0323   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -0.5488   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    0.7471   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3709   -0.5954   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5161   -2.2883   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5798   -4.1411    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593   -4.6585    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -3.2844    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -1.5701    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    2.5364    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    3.1924    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440    4.7297    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    3.8000    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    4.3575   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    3.5935   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -1.0437    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.4356    3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -2.4245    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131   -3.0029    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 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
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  6 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 31  3  1  0
 29 14  1  0
 24 15  1  0
 23 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 33 66  1  0
 33 67  1  0
 33 68  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       2.828  -3.992   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.828  -5.532   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.495  -6.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.161  -5.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173  -6.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.506  -5.532   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -4.023  -5.265   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -4.550  -3.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.560  -2.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.043  -2.905   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -1.517  -4.353   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      -3.033  -6.979   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.043  -8.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.570  -9.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.580 -10.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.107 -12.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.623 -12.501   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.613 -11.321   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.087  -9.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.077  -8.694   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.550  -7.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.162  -6.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.496  -5.532   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.829  -6.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.163  -5.532   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.497  -6.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.497  -7.842   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.163  -8.612   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.829  -7.842   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.830  -8.612   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.164  -7.842   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.830  -5.532   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.164  -6.302   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   12                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    6   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   12                                                       
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31                                                       
CONECT   31   30                                                            
CONECT   32   26   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0257253
HETATM    1  C1  UNL     1       9.011   0.347  -1.819  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.530  -0.300  -0.670  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.178  -0.115  -0.362  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.350   0.654  -1.138  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.033   0.824  -0.820  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.448   0.221   0.330  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.064   0.511   0.672  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.980  -0.288   0.005  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.692   0.244   0.462  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.411   0.067   1.802  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.126   1.195  -0.382  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.541   0.682  -1.630  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.775  -0.128  -1.473  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.959   0.563  -0.911  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.179  -0.325  -0.810  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.308  -0.062  -1.552  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.468  -0.785  -1.414  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.498  -1.824  -0.484  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.650  -2.560  -0.294  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.667  -3.563   0.639  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.547  -3.869   1.411  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.400  -3.131   1.217  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.380  -2.117   0.276  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.220  -1.355   0.102  1.00  0.00           C  
HETATM   25  S1  UNL     1      -2.663   1.166   0.735  1.00  0.00           S  
HETATM   26  C23 UNL     1      -3.326   2.717   1.213  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.644   3.715   0.171  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.918   3.534  -1.144  1.00  0.00           C  
HETATM   29  S2  UNL     1      -3.430   1.994  -1.952  1.00  0.00           S  
HETATM   30  C26 UNL     1       5.296  -0.552   1.105  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.632  -0.716   0.767  1.00  0.00           C  
HETATM   32  O2  UNL     1       7.458  -1.483   1.548  1.00  0.00           O  
HETATM   33  C28 UNL     1       7.048  -2.130   2.718  1.00  0.00           C  
HETATM   34  H1  UNL     1      10.071   0.169  -2.002  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.879   1.457  -1.736  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.430   0.047  -2.721  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.810   1.119  -2.017  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.389   1.430  -1.434  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.981   0.435   1.794  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.882   1.610   0.462  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.041  -0.167  -1.088  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.998  -1.350   0.240  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.572  -0.469   1.924  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.162  -0.616   2.316  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.310   0.980   2.426  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.559   1.866   0.150  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.942   1.954  -0.733  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.623   1.488  -2.404  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.228  -0.017  -2.088  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.494  -1.032  -0.863  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.000  -0.549  -2.496  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.285   0.747  -2.273  1.00  0.00           H  
HETATM   53  H20 UNL     1      -7.371  -0.595  -1.993  1.00  0.00           H  
HETATM   54  H21 UNL     1      -8.516  -2.288  -0.918  1.00  0.00           H  
HETATM   55  H22 UNL     1      -8.580  -4.141   0.789  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.559  -4.659   2.149  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.488  -3.284   1.765  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.360  -1.570   0.683  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.288   2.536   1.782  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.663   3.192   1.995  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.344   4.730   0.533  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.759   3.800   0.001  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.206   4.357  -1.815  1.00  0.00           H  
HETATM   64  H31 UNL     1      -1.849   3.594  -0.945  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.914  -1.044   2.000  1.00  0.00           H  
HETATM   66  H33 UNL     1       6.460  -1.436   3.372  1.00  0.00           H  
HETATM   67  H34 UNL     1       7.923  -2.425   3.348  1.00  0.00           H  
HETATM   68  H35 UNL     1       6.413  -3.003   2.494  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   30
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   11
CONECT   10   43   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   25   29
CONECT   15   16   16   24
CONECT   16   17   52
CONECT   17   18   18   53
CONECT   18   19   23
CONECT   19   20   20   54
CONECT   20   21   55
CONECT   21   22   22   56
CONECT   22   23   57
CONECT   23   24   24
CONECT   24   58
CONECT   25   26
CONECT   26   27   59   60
CONECT   27   28   61   62
CONECT   28   29   63   64
CONECT   30   31   31   65
CONECT   31   32
CONECT   32   33
CONECT   33   66   67   68
END

HMDB0257253
     RDKit          3D
1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-na...
 68 71  0  0  0  0  0  0  0  0999 V2000
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    7.0482   -2.1300    2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    0.1692   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791    1.4571   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    0.0470   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    1.1189   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.4299   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.4351    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    1.6102    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -0.1667   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.3497    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.4694    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.6161    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.9795    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.8663    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    1.9537   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.4884   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279   -0.0173   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.0323   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -0.5488   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    0.7471   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3709   -0.5954   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5161   -2.2883   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5798   -4.1411    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593   -4.6585    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -3.2844    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -1.5701    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    2.5364    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    3.1924    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440    4.7297    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    3.8000    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    4.3575   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    3.5935   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143   -1.0437    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.4356    3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -2.4245    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131   -3.0029    2.4937 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-DMDP	HMDB
N-(3,4-Dimethyloxyphenethyl)-N-methyl-2-(2-naphthyl)-1,3-dithiane-2-propylamine	HMDB

Chemical Formula

C₂₈H₃₅NO₂S₂

Average Molecular Weight

481.71

Monoisotopic Molecular Weight

481.210921719

IUPAC Name

[2-(3,4-dimethoxyphenyl)ethyl](methyl){3-[2-(naphthalen-2-yl)-1,3-dithian-2-yl]propyl}amine

Traditional Name

[2-(3,4-dimethoxyphenyl)ethyl](methyl){3-[2-(naphthalen-2-yl)-1,3-dithian-2-yl]propyl}amine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(CCN(C)CCCC2(SCCCS2)C2=CC3=CC=CC=C3C=C2)C=C1

InChI Identifier

InChI=1S/C28H35NO2S2/c1-29(17-14-22-10-13-26(30-2)27(20-22)31-3)16-6-15-28(32-18-7-19-33-28)25-12-11-23-8-4-5-9-24(23)21-25/h4-5,8-13,20-21H,6-7,14-19H2,1-3H3

InChI Key

YEXYNWAZYPPKQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
O-dimethoxybenzene
Dimethoxybenzene
Phenethylamine
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Dithioketal
Aralkylamine
Monocyclic benzene moiety
1,3-dithiane
Thioacetal
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Dialkylthioether
Thioether
Ether
Amine
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.26	ALOGPS
logP	6.67	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.95 m³·mol⁻¹	ChemAxon
Polarizability	56.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.887	30932474
DeepCCS	[M-H]-	206.53	30932474
DeepCCS	[M-2H]-	240.255	30932474
DeepCCS	[M+Na]+	215.484	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	221.7	32859911
AllCCS	[M+Na]+	222.1	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	209.3	32859911
AllCCS	[M+HCOO]-	210.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.29 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4418 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1848.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	231.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	121.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	587.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	636.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	670.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1036.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	590.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1464.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	309.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	368.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-	COC1=C(OC)C=C(CCN(C)CCCC2(SCCCS2)C2=CC3=CC=CC=C3C=C2)C=C1	4886.5	Standard polar	33892256
1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-	COC1=C(OC)C=C(CCN(C)CCCC2(SCCCS2)C2=CC3=CC=CC=C3C=C2)C=C1	3740.6	Standard non polar	33892256
1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-	COC1=C(OC)C=C(CCN(C)CCCC2(SCCCS2)C2=CC3=CC=CC=C3C=C2)C=C1	3956.3	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 - 1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-2391100000-b581736165dc6384fc31	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

103090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115215

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 1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)- (HMDB0257253)

MOL for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

3D MOL for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

3D SDF for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

3D-SDF for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

PDB for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

3D PDB for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

SMILES for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

INCHI for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

Structure for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

3D Structure for HMDB0257253 (1,3-Dithiane-2-propanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-N-methyl-2-(2-naphthalenyl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra