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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:00:07 UTC

Update Date

2021-09-26 23:02:33 UTC

HMDB ID

HMDB0250855

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline

Description

N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline, also known as 3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonate or 2-DAOS, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review a small amount of articles have been published on N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-ethyl-n-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline 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

HMDB0250855
     RDKit          3D
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline
 42 42  0  0  0  0  0  0  0  0999 V2000
    0.7572   -3.1743   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -2.0071    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.7731    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -0.1824   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.3377    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -0.6105    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    0.8060   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    1.4415    0.3527 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6663    0.3324    1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.6063    1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    1.9276   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.1427   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.8484   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.2890   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -0.9833   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -2.3206   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    1.0822   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.7918    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    3.1484    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    3.7899    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    1.1926    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -3.3377   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -2.9161   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -4.1079    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -1.9679    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.2728    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.9330   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    0.6948   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.1998    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -1.2885    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.5432   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -0.0336   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    1.1566   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -1.8972   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   -2.5401   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -3.0118   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -2.5419   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    1.5594   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    3.2535    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    3.7247   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    4.8418    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.7498    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
M  END

  Mrv1652309112110002D          

 21 21  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 O   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
    0.7145    1.2375    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
    1.4289   -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    0.0000    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   -0.4125    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250855

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC(O)CS(O)(=O)=O)C1=CC(OC)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO6S/c1-4-14(8-11(15)9-21(16,17)18)10-5-12(19-2)7-13(6-10)20-3/h5-7,11,15H,4,8-9H2,1-3H3,(H,16,17,18)

> <INCHI_KEY>
BTIDJAQNJLWPTI-UHFFFAOYSA-N

> <FORMULA>
C13H21NO6S

> <MOLECULAR_WEIGHT>
319.37

> <EXACT_MASS>
319.108958574

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.681891283147415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.5596561152715914

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.21515996884687

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.228739557774218

> <JCHEM_PKA_STRONGEST_BASIC>
1.4054204149887888

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
78.81039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250855
     RDKit          3D
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline
 42 42  0  0  0  0  0  0  0  0999 V2000
    0.7572   -3.1743   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -2.0071    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.7731    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -0.1824   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.3377    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -0.6105    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    0.8060   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    1.4415    0.3527 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6663    0.3324    1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.6063    1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    1.9276   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.1427   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.8484   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.2890   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -0.9833   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -2.3206   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    1.0822   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.7918    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    3.1484    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    3.7899    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    1.1926    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -3.3377   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -2.9161   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -4.1079    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -1.9679    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.2728    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.9330   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    0.6948   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.1998    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -1.2885    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.5432   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -0.0336   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    1.1566   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -1.8972   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   -2.5401   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -3.0118   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -2.5419   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    1.5594   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    3.2535    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    3.7247   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    4.8418    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.7498    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -4.001   3.850   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.231   2.516   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.771   5.184   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+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   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    5                                                            
CONECT   12    3   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0250855
HETATM    1  C1  UNL     1       0.757  -3.174  -0.143  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.462  -2.007   0.783  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.363  -0.773   0.066  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.488  -0.182  -0.562  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.566   0.338   0.349  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.124  -0.611   1.180  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.706   0.806  -0.575  1.00  0.00           C  
HETATM    8  S1  UNL     1       5.063   1.441   0.353  1.00  0.00           S  
HETATM    9  O2  UNL     1       5.666   0.332   1.172  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.726   2.606   1.203  1.00  0.00           O  
HETATM   11  O4  UNL     1       6.260   1.928  -0.743  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.912  -0.143  -0.023  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.054  -0.848  -0.371  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.307  -0.289  -0.444  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.446  -0.983  -0.790  1.00  0.00           O  
HETATM   16  C9  UNL     1      -4.566  -2.321  -1.135  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.397   1.082  -0.141  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.259   1.792   0.207  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.376   3.148   0.503  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.649   3.790   0.438  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.025   1.193   0.267  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.855  -3.338  -0.222  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.399  -2.916  -1.139  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.230  -4.108   0.175  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.171  -1.968   1.646  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.520  -2.273   1.284  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.910  -0.933  -1.282  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.186   0.695  -1.207  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.240   1.200   0.951  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.576  -1.288   0.618  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.318   1.543  -1.313  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.082  -0.034  -1.195  1.00  0.00           H  
HETATM   33  H12 UNL     1       6.682   1.157  -1.200  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.925  -1.897  -0.593  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.965  -2.540  -2.041  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.287  -3.012  -0.295  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.660  -2.542  -1.336  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.364   1.559  -0.189  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.304   3.254   1.134  1.00  0.00           H  
HETATM   40  H19 UNL     1      -4.079   3.725  -0.569  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.583   4.842   0.728  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.156   1.750   0.536  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   12
CONECT    4    5   27   28
CONECT    5    6    7   29
CONECT    6   30
CONECT    7    8   31   32
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   33
CONECT   12   13   13   21
CONECT   13   14   34
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   35   36   37
CONECT   17   18   38
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   39   40   41
CONECT   21   42
END

HMDB0250855
     RDKit          3D
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline
 42 42  0  0  0  0  0  0  0  0999 V2000
    0.7572   -3.1743   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -2.0071    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.7731    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -0.1824   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.3377    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -0.6105    1.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    0.8060   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    1.4415    0.3527 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6663    0.3324    1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.6063    1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    1.9276   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.1427   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.8484   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.2890   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -0.9833   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -2.3206   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    1.0822   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.7918    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    3.1484    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    3.7899    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    1.1926    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -3.3377   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -2.9161   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -4.1079    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -1.9679    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.2728    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.9330   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    0.6948   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.1998    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -1.2885    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.5432   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -0.0336   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    1.1566   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -1.8972   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   -2.5401   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -3.0118   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -2.5419   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    1.5594   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    3.2535    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    3.7247   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    4.8418    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.7498    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Ethyl-N-(2-hydroxy-3-sulphopropyl)-3,5-dimethoxyaniline	Generator
3-[(3,5-Dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonate	HMDB
3-[(3,5-Dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulphonate	HMDB
3-[(3,5-Dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulphonic acid	HMDB
2-DAOS	HMDB

Chemical Formula

C₁₃H₂₁NO₆S

Average Molecular Weight

319.37

Monoisotopic Molecular Weight

319.108958574

IUPAC Name

3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonic acid

Traditional Name

3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCN(CC(O)CS(O)(=O)=O)C1=CC(OC)=CC(OC)=C1

InChI Identifier

InChI=1S/C13H21NO6S/c1-4-14(8-11(15)9-21(16,17)18)10-5-12(19-2)7-13(6-10)20-3/h5-7,11,15H,4,8-9H2,1-3H3,(H,16,17,18)

InChI Key

BTIDJAQNJLWPTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Aminophenyl ether
Methoxyaniline
Phenoxy compound
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Phenol ether
Anisole
Alkyl aryl ether
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	-0.15	ALOGPS
logP	-0.56	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	1.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.81 m³·mol⁻¹	ChemAxon
Polarizability	31.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.306	30932474
DeepCCS	[M-H]-	172.948	30932474
DeepCCS	[M-2H]-	205.834	30932474
DeepCCS	[M+Na]+	181.399	30932474
AllCCS	[M+H]+	174.2	32859911
AllCCS	[M+H-H2O]+	171.2	32859911
AllCCS	[M+NH4]+	177.0	32859911
AllCCS	[M+Na]+	177.8	32859911
AllCCS	[M-H]-	170.3	32859911
AllCCS	[M+Na-2H]-	170.8	32859911
AllCCS	[M+HCOO]-	171.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline	CCN(CC(O)CS(O)(=O)=O)C1=CC(OC)=CC(OC)=C1	4204.4	Standard polar	33892256
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline	CCN(CC(O)CS(O)(=O)=O)C1=CC(OC)=CC(OC)=C1	2447.2	Standard non polar	33892256
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline	CCN(CC(O)CS(O)(=O)=O)C1=CC(OC)=CC(OC)=C1	2744.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline,2TMS,isomer #1	CCN(CC(CS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1=CC(OC)=CC(OC)=C1	2613.6	Semi standard non polar	33892256
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline,2TMS,isomer #1	CCN(CC(CS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1=CC(OC)=CC(OC)=C1	2616.0	Standard non polar	33892256
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline,2TMS,isomer #1	CCN(CC(CS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1=CC(OC)=CC(OC)=C1	3389.9	Standard polar	33892256
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline,2TBDMS,isomer #1	CCN(CC(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC(OC)=CC(OC)=C1	3057.7	Semi standard non polar	33892256
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline,2TBDMS,isomer #1	CCN(CC(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC(OC)=CC(OC)=C1	3154.8	Standard non polar	33892256
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline,2TBDMS,isomer #1	CCN(CC(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC(OC)=CC(OC)=C1	3464.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lg-4920000000-c0c4bdab62f2abc1dd51	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline GC-MS (TBDMS_1_2) - 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 - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline 10V, Positive-QTOF	splash10-00di-0009000000-c7c47a5a159e03cb7cfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline 20V, Positive-QTOF	splash10-000i-0291000000-77fe1f2d1a30596e1e65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline 40V, Positive-QTOF	splash10-0gdr-1900000000-6be2902127333b03526f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline 10V, Negative-QTOF	splash10-014i-0009000000-3744270bac38c0231633	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline 20V, Negative-QTOF	splash10-001i-9200000000-6d1da764c60d633566cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline 40V, Negative-QTOF	splash10-03ec-8931000000-37b7efbcb4c2502c9b4f	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

118429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134346

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 N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline (HMDB0250855)

MOL for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

3D MOL for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

3D SDF for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

3D-SDF for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

PDB for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

3D PDB for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

SMILES for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

INCHI for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

Structure for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

3D Structure for HMDB0250855 (N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra