Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:27:32 UTC

Update Date

2021-09-26 23:09:25 UTC

HMDB ID

HMDB0254956

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Musk ambrette

Description

1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. Based on a literature review very few articles have been published on 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Musk ambrette is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Musk ambrette 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

HMDB0254956
     RDKit          3D
Musk ambrette
 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.1317    2.8500    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    1.8359   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7476   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -0.4770    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.7181   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.1821    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.3876   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -2.1555    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.5077    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -1.2827    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -2.3845    1.0228 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.1120   -3.2863    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -2.4405    0.6243 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3263   -0.0590    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    0.1305    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    0.9692   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    2.2152   -0.4767 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5460    2.9715    0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.6456   -1.7720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2157    3.0216   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    2.6739    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    3.8370   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.6144    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.4783    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    0.9136    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.5949   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.6877   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -0.9885   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -2.3264   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -2.8629   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -2.4447    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -2.4541    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    1.1967    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -0.3942   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -0.2495    1.3790 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  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  CHG  4  11   1  13  -1  17   1  19  -1
M  END


  Mrv1533004171520002D          

 19 19  0  0  0  0            999 V2000
    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 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
    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
    0.0000    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    1.2375    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
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  4  14   1  16  -1  17   1  19  -1
M  END
> <DATABASE_ID>
HMDB0254956

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C(C)=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3

> <INCHI_KEY>
SUAUILGSCPYJCS-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O5

> <MOLECULAR_WEIGHT>
268.269

> <EXACT_MASS>
268.105921623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.172574733086137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.754020589

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.017804863452627

> <JCHEM_POLAR_SURFACE_AREA>
95.51

> <JCHEM_REFRACTIVITY>
68.86929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254956
     RDKit          3D
Musk ambrette
 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.1317    2.8500    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    1.8359   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7476   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -0.4770    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.7181   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.1821    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.3876   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -2.1555    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.5077    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -1.2827    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -2.3845    1.0228 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.1120   -3.2863    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -2.4405    0.6243 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3263   -0.0590    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    0.1305    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    0.9692   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    2.2152   -0.4767 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5460    2.9715    0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.6456   -1.7720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2157    3.0216   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    2.6739    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    3.8370   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.6144    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.4783    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    0.9136    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.5949   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.6877   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -0.9885   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -2.3264   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -2.8629   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -2.4447    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -2.4541    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    1.1967    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -0.3942   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -0.2495    1.3790 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  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  CHG  4  11   1  13  -1  17   1  19  -1
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.564   3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O-1
HETATM   17  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+1
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0254956
HETATM    1  C1  UNL     1      -1.132   2.850   0.065  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.575   1.836  -0.711  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.145   0.748  -0.275  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.407  -0.477   0.037  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.845  -0.718  -0.075  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.660   0.182   0.810  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.263  -0.388  -1.519  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.232  -2.155   0.128  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.412  -1.508   0.468  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.762  -1.283   0.574  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.551  -2.385   1.023  1.00  0.00           N1+
HETATM   12  O2  UNL     1       2.112  -3.286   1.750  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.861  -2.440   0.624  1.00  0.00           O1-
HETATM   14  C10 UNL     1       2.326  -0.059   0.263  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.792   0.130   0.396  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.525   0.969  -0.164  1.00  0.00           C  
HETATM   17  N2  UNL     1       2.125   2.215  -0.477  1.00  0.00           N1+
HETATM   18  O4  UNL     1       2.546   2.971   0.418  1.00  0.00           O  
HETATM   19  O5  UNL     1       2.271   2.646  -1.772  1.00  0.00           O1-
HETATM   20  H1  UNL     1      -2.216   3.022  -0.167  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.956   2.674   1.136  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.659   3.837  -0.204  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.055   0.614   1.637  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.427  -0.478   1.322  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.255   0.914   0.250  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.435  -0.595  -2.228  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.602   0.688  -1.584  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.149  -0.989  -1.817  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.308  -2.326  -0.151  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.656  -2.863  -0.465  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.145  -2.445   1.195  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.044  -2.454   0.706  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.073   1.197   0.335  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.362  -0.394  -0.387  1.00  0.00           H  
HETATM   35  H16 UNL     1       4.159  -0.250   1.379  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5    9
CONECT    5    6    7    8
CONECT    6   23   24   25
CONECT    7   26   27   28
CONECT    8   29   30   31
CONECT    9   10   10   32
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   14   15   16   16
CONECT   15   33   34   35
CONECT   16   17
CONECT   17   18   18   19
END

HMDB0254956
     RDKit          3D
Musk ambrette
 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.1317    2.8500    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    1.8359   -0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7476   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -0.4770    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.7181   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.1821    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.3876   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -2.1555    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.5077    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -1.2827    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -2.3845    1.0228 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.1120   -3.2863    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -2.4405    0.6243 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3263   -0.0590    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    0.1305    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    0.9692   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    2.2152   -0.4767 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5460    2.9715    0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.6456   -1.7720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2157    3.0216   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    2.6739    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    3.8370   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.6144    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.4783    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    0.9136    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.5949   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.6877   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -0.9885   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -2.3264   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -2.8629   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -2.4447    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436   -2.4541    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    1.1967    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -0.3942   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -0.2495    1.3790 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  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  CHG  4  11   1  13  -1  17   1  19  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Musk ambrette	MeSH
Musk ambrette (artificial)	MeSH
2-Methoxy-3,5-dinitro-4-methyl-t-butylbenzene	MeSH

Chemical Formula

C₁₂H₁₆N₂O₅

Average Molecular Weight

268.269

Monoisotopic Molecular Weight

268.105921623

IUPAC Name

1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

Traditional Name

1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene

CAS Registry Number

Not Available

SMILES

COC1=C(C(C)=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3

InChI Key

SUAUILGSCPYJCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Dinitrotoluenes

Alternative Parents

Substituents

Dinitrotoluene
Nitrophenyl ether
Nitrobenzene
Methoxyaniline
Phenylpropane
Phenoxy compound
Nitroaromatic compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
C-nitro compound
Organic nitro compound
Ether
Organic oxoazanium
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:82495 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.32	ALOGPS
logP	3.75	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.87 m³·mol⁻¹	ChemAxon
Polarizability	26.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.13	30932474
DeepCCS	[M-H]-	171.87	30932474
DeepCCS	[M-2H]-	206.343	30932474
DeepCCS	[M+Na]+	182.731	30932474
AllCCS	[M+H]+	154.5	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	157.7	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	157.8	32859911
AllCCS	[M+Na-2H]-	157.4	32859911
AllCCS	[M+HCOO]-	157.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Musk ambrette	COC1=C(C(C)=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O	2359.1	Standard polar	33892256
Musk ambrette	COC1=C(C(C)=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O	1813.1	Standard non polar	33892256
Musk ambrette	COC1=C(C(C)=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O	1820.1	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 - Musk ambrette GC-MS (Non-derivatized) - 70eV, Positive	splash10-0170-9860000000-7e01d317130077f3901a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Musk ambrette GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk ambrette 10V, Positive-QTOF	splash10-014i-0090000000-c186414729596b78b1b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk ambrette 20V, Positive-QTOF	splash10-01ox-0090000000-cc094c66e0a2b2590d06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk ambrette 40V, Positive-QTOF	splash10-08fv-2290000000-9eef50efce08b5c2008b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk ambrette 10V, Negative-QTOF	splash10-014i-0090000000-dd45b94f905fe7676795	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk ambrette 20V, Negative-QTOF	splash10-014i-0090000000-281b41ba180142977782	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk ambrette 40V, Negative-QTOF	splash10-02u0-2290000000-a9b6097fda7a950a6a32	2016-08-03	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

C00055996

Chemspider ID

6496

KEGG Compound ID

C19461

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1008671

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 Musk ambrette (HMDB0254956)

MOL for HMDB0254956 (Musk ambrette)

3D MOL for HMDB0254956 (Musk ambrette)

3D SDF for HMDB0254956 (Musk ambrette)

3D-SDF for HMDB0254956 (Musk ambrette)

PDB for HMDB0254956 (Musk ambrette)

3D PDB for HMDB0254956 (Musk ambrette)

SMILES for HMDB0254956 (Musk ambrette)

INCHI for HMDB0254956 (Musk ambrette)

Structure for HMDB0254956 (Musk ambrette)

3D Structure for HMDB0254956 (Musk ambrette)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra