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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:37:50 UTC

Update Date

2021-09-26 22:57:25 UTC

HMDB ID

HMDB0247627

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4,6-Tris(dimethylaminomethyl)phenol

Description

2,4,6-Tris(dimethylaminomethyl)phenol, also known as DMP-30 or tris-DMP, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review a significant number of articles have been published on 2,4,6-Tris(dimethylaminomethyl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,6-tris(dimethylaminomethyl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,6-Tris(dimethylaminomethyl)phenol 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

HMDB0247627
     RDKit          3D
2,4,6-Tris(dimethylaminomethyl)phenol
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.9519    0.1426   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.5414   -0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.4283    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.4314    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    0.1714    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -1.0635    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.1732    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -2.3655    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -3.4047   -0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -4.0868   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -3.9516   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.0092    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.1949    0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    1.2575   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    2.3648   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    3.6964   -0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    4.5112   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    4.1861    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    1.3314   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -0.0840    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    1.2486   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -0.1442   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504   -1.1588    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -2.4552    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.4228    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    0.7605    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.3613   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.9792    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.7856    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -2.0365    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -4.0457   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -3.8470   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -5.2093   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -3.1573   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -4.7304    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -4.3672   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.6048   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    2.1809   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.3508    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    5.5866   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    4.3200   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    4.0776   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    5.2805    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    3.7426    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    3.7483    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    2.2686   -0.1204 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
  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
  7 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  2  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
M  END

  Mrv1572004191604262D          

 19 19  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 10  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247627

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3

> <INCHI_KEY>
AHDSRXYHVZECER-UHFFFAOYSA-N

> <FORMULA>
C15H27N3O

> <MOLECULAR_WEIGHT>
265.401

> <EXACT_MASS>
265.215412501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.963066201486885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-tris[(dimethylamino)methyl]phenol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-0.006261046487637635

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.979673547498059

> <JCHEM_PKA_STRONGEST_BASIC>
9.469863943664794

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
83.66699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-tris[(dimethylamino)methyl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247627
     RDKit          3D
2,4,6-Tris(dimethylaminomethyl)phenol
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.9519    0.1426   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.5414   -0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.4283    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.4314    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    0.1714    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -1.0635    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.1732    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -2.3655    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -3.4047   -0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -4.0868   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -3.9516   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.0092    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.1949    0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    1.2575   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    2.3648   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    3.6964   -0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    4.5112   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    4.1861    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    1.3314   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -0.0840    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    1.2486   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -0.1442   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504   -1.1588    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -2.4552    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.4228    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    0.7605    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.3613   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.9792    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.7856    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -2.0365    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -4.0457   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -3.8470   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -5.2093   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -3.1573   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -4.7304    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -4.3672   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.6048   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    2.1809   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.3508    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    5.5866   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    4.3200   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    4.0776   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    5.2805    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    3.7426    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    3.7483    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    2.2686   -0.1204 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
  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
  7 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  2  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   18                                                            
CONECT    7   12   13                                                       
CONECT    8   12   14                                                       
CONECT    9   12   16                                                       
CONECT   10   13   17                                                       
CONECT   11   14   18                                                       
CONECT   12    7    8    9                                                  
CONECT   13    7   10   15                                                  
CONECT   14    8   11   15                                                  
CONECT   15   13   14   19                                                  
CONECT   16    1    2    9                                                  
CONECT   17    3    4   10                                                  
CONECT   18    5    6   11                                                  
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0247627
HETATM    1  C1  UNL     1      -4.952   0.143  -0.457  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.644  -0.541  -0.244  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.932  -1.428   0.904  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.730   0.431   0.103  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.274   0.171   0.075  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.692  -1.064   0.183  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.693  -1.173   0.172  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.469  -2.366   0.521  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.647  -3.405  -0.368  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.695  -4.087  -1.063  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.974  -3.952  -0.458  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.446   0.009   0.041  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.834  -0.195   0.027  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.912   1.258  -0.073  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.809   2.365  -0.377  1.00  0.00           C  
HETATM   16  N3  UNL     1       1.216   3.696  -0.404  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.279   4.511  -1.060  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.350   4.186   1.007  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.468   1.331  -0.052  1.00  0.00           C  
HETATM   20  H1  UNL     1      -5.683  -0.084   0.332  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.806   1.249  -0.461  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.335  -0.144  -1.462  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.950  -1.159   1.339  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.106  -2.455   0.493  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.156  -1.423   1.650  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.949   0.760   1.193  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.944   1.361  -0.468  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.293  -1.979   0.273  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.850  -2.786   1.455  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.413  -2.037   1.058  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.377  -4.046  -0.748  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.666  -3.847  -2.187  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.886  -5.209  -1.131  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.764  -3.157  -0.332  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.161  -4.730   0.303  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.134  -4.367  -1.450  1.00  0.00           H  
HETATM   37  H18 UNL     1       3.408   0.605  -0.119  1.00  0.00           H  
HETATM   38  H19 UNL     1       2.158   2.181  -1.433  1.00  0.00           H  
HETATM   39  H20 UNL     1       2.631   2.351   0.354  1.00  0.00           H  
HETATM   40  H21 UNL     1       2.153   5.587  -0.805  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.174   4.320  -2.135  1.00  0.00           H  
HETATM   42  H23 UNL     1       3.244   4.078  -0.731  1.00  0.00           H  
HETATM   43  H24 UNL     1       1.444   5.281   1.041  1.00  0.00           H  
HETATM   44  H25 UNL     1       2.300   3.743   1.363  1.00  0.00           H  
HETATM   45  H26 UNL     1       0.533   3.748   1.627  1.00  0.00           H  
HETATM   46  H27 UNL     1      -0.953   2.269  -0.120  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6    6   19
CONECT    6    7   28
CONECT    7    8   12   12
CONECT    8    9   29   30
CONECT    9   10   11
CONECT   10   31   32   33
CONECT   11   34   35   36
CONECT   12   13   14
CONECT   13   37
CONECT   14   15   19   19
CONECT   15   16   38   39
CONECT   16   17   18
CONECT   17   40   41   42
CONECT   18   43   44   45
CONECT   19   46
END

HMDB0247627
     RDKit          3D
2,4,6-Tris(dimethylaminomethyl)phenol
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.9519    0.1426   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.5414   -0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.4283    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.4314    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    0.1714    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -1.0635    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -1.1732    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -2.3655    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -3.4047   -0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -4.0868   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -3.9516   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.0092    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.1949    0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    1.2575   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    2.3648   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    3.6964   -0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    4.5112   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    4.1861    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    1.3314   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -0.0840    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    1.2486   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -0.1442   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504   -1.1588    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -2.4552    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.4228    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    0.7605    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.3613   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.9792    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.7856    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -2.0365    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -4.0457   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -3.8470   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -5.2093   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -3.1573   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -4.7304    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -4.3672   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.6048   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    2.1809   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.3508    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    5.5866   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    4.3200   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    4.0776   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    5.2805    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    3.7426    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    3.7483    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    2.2686   -0.1204 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
  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
  7 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  2  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
DMP-30	HMDB
Tris-DMP	HMDB
Tri-L-(dimethylaminomethyl)phenol	HMDB
DMP 30	HMDB
2,4,6-Tris(dimethylaminomethyl)phenol	MeSH

Chemical Formula

C₁₅H₂₇N₃O

Average Molecular Weight

265.401

Monoisotopic Molecular Weight

265.215412501

IUPAC Name

2,4,6-tris[(dimethylamino)methyl]phenol

Traditional Name

2,4,6-tris[(dimethylamino)methyl]phenol

CAS Registry Number

Not Available

SMILES

CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1

InChI Identifier

InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3

InChI Key

AHDSRXYHVZECER-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Phenylmethylamine
Benzylamine
Aralkylamine
Phenol
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.29	ALOGPS
logP	-0.0063	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.98	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.67 m³·mol⁻¹	ChemAxon
Polarizability	31.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.729	30932474
DeepCCS	[M-H]-	169.371	30932474
DeepCCS	[M-2H]-	202.258	30932474
DeepCCS	[M+Na]+	177.822	30932474
AllCCS	[M+H]+	163.4	32859911
AllCCS	[M+H-H2O]+	160.1	32859911
AllCCS	[M+NH4]+	166.4	32859911
AllCCS	[M+Na]+	167.3	32859911
AllCCS	[M-H]-	170.1	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Tris(dimethylaminomethyl)phenol	CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1	2100.4	Standard polar	33892256
2,4,6-Tris(dimethylaminomethyl)phenol	CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1	1960.5	Standard non polar	33892256
2,4,6-Tris(dimethylaminomethyl)phenol	CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1	1927.1	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 - 2,4,6-Tris(dimethylaminomethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1190000000-3af155300064d078a391	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 10V, Positive-QTOF	splash10-00xr-0090000000-07e254d879d137a1bd5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 20V, Positive-QTOF	splash10-00di-0190000000-8f75b5d6610ca54cdf76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 40V, Positive-QTOF	splash10-05i0-0970000000-3220f4a3e7a41d0526e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 10V, Negative-QTOF	splash10-03di-0090000000-f5e43d204abab60c6c7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 20V, Negative-QTOF	splash10-03di-0090000000-47a2e4e84ad473a6ce2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 40V, Negative-QTOF	splash10-0a4l-9560000000-3352011e194e994d1187	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 10V, Positive-QTOF	splash10-01b9-0190000000-6f151569b08dc28fa533	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 20V, Positive-QTOF	splash10-004i-0910000000-708210adf081a24d79da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 40V, Positive-QTOF	splash10-004i-0900000000-3dcd33589d6934ec2afa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 10V, Negative-QTOF	splash10-03di-0090000000-7fc3ca23375a71a9016b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 20V, Negative-QTOF	splash10-004i-0910000000-62e48b8c66338e21367a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(dimethylaminomethyl)phenol 40V, Negative-QTOF	splash10-01ox-0910000000-3ccde3e1009bb17449e8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

6759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7026

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 2,4,6-Tris(dimethylaminomethyl)phenol (HMDB0247627)

MOL for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

3D MOL for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

3D SDF for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

3D-SDF for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

PDB for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

3D PDB for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

SMILES for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

INCHI for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

Structure for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

3D Structure for HMDB0247627 (2,4,6-Tris(dimethylaminomethyl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra