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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:39:42 UTC

Update Date

2021-09-24 05:39:42 UTC

HMDB ID

HMDB0303920

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Musk tibetene

Description

Musk tibetene belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on Musk tibetene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0303920
     RDKit          3D
Musk tibetene
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7147   -0.1125   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -0.0080   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.1639   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -2.4600   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.1470    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -2.3827    0.1731 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.6069   -2.9140    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -3.0146   -0.8839 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6030    0.0727    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.0459    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -0.7370   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    1.3653    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -0.6829    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.2023   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    2.5136    0.0039 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5031    3.0440    1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    3.3465   -1.0397 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5623    1.1747   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    2.4417   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -0.5730    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    0.8765   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004   -0.6945   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.7688   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -3.2286    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -2.4816    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.7937   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.0638   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -1.6224   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    2.0743    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    1.0274    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.7930   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.6592    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -0.0821    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.7292    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    2.5576   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    2.4665    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    3.3177    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 18  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
M  CHG  4   6   1   8  -1  15   1  17  -1
M  END

  Mrv1533007131514012D          

 19 19  0  0  0  0            999 V2000
    2.1434    1.2375    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
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    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
    0.7145    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
    0.0000    0.8250    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   -0.4125    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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
   -0.0000   -1.6500    0.0000 O   0  0  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
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303920

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C(=C(C(=C1C)N(=O)=O)C(C)(C)C)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3

> <INCHI_KEY>
MINYPECWDZURGR-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O4

> <MOLECULAR_WEIGHT>
266.297

> <EXACT_MASS>
266.126657068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.944143269305258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.938534633333335

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
74.49689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
musk tibetine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303920
     RDKit          3D
Musk tibetene
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7147   -0.1125   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -0.0080   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.1639   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -2.4600   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.1470    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -2.3827    0.1731 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.6069   -2.9140    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -3.0146   -0.8839 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6030    0.0727    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.0459    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -0.7370   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    1.3653    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -0.6829    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.2023   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    2.5136    0.0039 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5031    3.0440    1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    3.3465   -1.0397 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5623    1.1747   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    2.4417   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -0.5730    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    0.8765   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004   -0.6945   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.7688   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -3.2286    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -2.4816    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.7937   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.0638   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -1.6224   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    2.0743    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    1.0274    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.7930   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.6592    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -0.0821    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.7292    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    2.5576   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    2.4665    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    3.3177    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 18  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
M  CHG  4   6   1   8  -1  15   1  17  -1
M  END

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

COMPND    HMDB0303920
HETATM    1  C1  UNL     1       3.715  -0.113  -0.251  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.239  -0.008  -0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.518  -1.164  -0.039  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.230  -2.460  -0.058  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.113  -1.147   0.068  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.538  -2.383   0.173  1.00  0.00           N1+
HETATM    7  O1  UNL     1      -0.607  -2.914   1.291  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.076  -3.015  -0.884  1.00  0.00           O1-
HETATM    9  C6  UNL     1      -0.603   0.073   0.070  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.050   0.046   0.166  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.708  -0.737  -1.002  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.759   1.365   0.054  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.575  -0.683   1.400  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.143   1.202  -0.031  1.00  0.00           C  
HETATM   15  N2  UNL     1      -0.358   2.514   0.004  1.00  0.00           N1+
HETATM   16  O3  UNL     1      -0.503   3.044   1.152  1.00  0.00           O  
HETATM   17  O4  UNL     1      -0.623   3.346  -1.040  1.00  0.00           O1-
HETATM   18  C12 UNL     1       1.562   1.175  -0.139  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.283   2.442  -0.230  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.181  -0.573   0.644  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.197   0.877  -0.372  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.000  -0.695  -1.157  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.452  -2.769  -1.118  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.540  -3.229   0.341  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.139  -2.482   0.576  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.064  -0.794  -1.880  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.556  -0.064  -1.361  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.243  -1.622  -0.672  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.695   2.074   0.837  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.882   1.027   0.134  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.636   1.793  -0.951  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.998  -1.659   1.136  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.459  -0.082   1.770  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.891  -0.729   2.237  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.629   2.558  -1.277  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.194   2.466   0.438  1.00  0.00           H  
HETATM   37  H18 UNL     1       1.687   3.318   0.115  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   18
CONECT    3    4    5
CONECT    4   23   24   25
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    9   10   14
CONECT   10   11   12   13
CONECT   11   26   27   28
CONECT   12   29   30   31
CONECT   13   32   33   34
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   18   19
CONECT   19   35   36   37
END

HMDB0303920
     RDKit          3D
Musk tibetene
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7147   -0.1125   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -0.0080   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.1639   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -2.4600   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.1470    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -2.3827    0.1731 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.6069   -2.9140    1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -3.0146   -0.8839 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6030    0.0727    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.0459    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -0.7370   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    1.3653    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -0.6829    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.2023   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    2.5136    0.0039 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5031    3.0440    1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    3.3465   -1.0397 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5623    1.1747   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    2.4417   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -0.5730    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    0.8765   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004   -0.6945   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.7688   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -3.2286    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -2.4816    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.7937   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.0638   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -1.6224   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    2.0743    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    1.0274    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.7930   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.6592    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594   -0.0821    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.7292    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    2.5576   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    2.4665    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    3.3177    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 18  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
M  CHG  4   6   1   8  -1  15   1  17  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Dinitro-3,4,5-trimethyl-tert-butylbenzene	MeSH
Musk tibetine	MeSH
Musk tibetene	MeSH

Chemical Formula

C₁₃H₁₈N₂O₄

Average Molecular Weight

266.297

Monoisotopic Molecular Weight

266.126657068

IUPAC Name

1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene

Traditional Name

musk tibetine

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(=C(C(=C1C)N(=O)=O)C(C)(C)C)N(=O)=O

InChI Identifier

InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3

InChI Key

MINYPECWDZURGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Phenylpropane
Nitrotoluene
Nitroaromatic compound
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Musky

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303920)

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	3.91	ALOGPS
logP	4.94	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.64 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.5 m³·mol⁻¹	ChemAxon
Polarizability	26.94 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
AllCCS	[M+H]+	153.341	32859911
AllCCS	[M+H-H2O]+	149.949	32859911
AllCCS	[M+Na]+	157.391	32859911
AllCCS	[M+NH4]+	156.486	32859911
AllCCS	[M-H]-	162.11	32859911
AllCCS	[M+Na-2H]-	162.039	32859911
AllCCS	[M+HCOO]-	162.072	32859911
DeepCCS	[M+H]+	167.592	30932474
DeepCCS	[M-H]-	165.234	30932474
DeepCCS	[M-2H]-	198.119	30932474
DeepCCS	[M+Na]+	173.685	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk tibetene 10V, Positive-QTOF	splash10-014i-0090000000-1dd5f8df3ab6e0691d8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk tibetene 20V, Positive-QTOF	splash10-0aou-0090000000-19df47c72a5774d7d719	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk tibetene 40V, Positive-QTOF	splash10-052f-1090000000-01e156ae62a3af3b2005	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk tibetene 10V, Negative-QTOF	splash10-014i-0090000000-ed764321430a8ee88d54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk tibetene 20V, Negative-QTOF	splash10-014i-0090000000-f71e7887663f269b98b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk tibetene 40V, Negative-QTOF	splash10-066r-1090000000-203bcaf97e8451840ecc	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB029788

KNApSAcK ID

Not Available

Chemspider ID

60681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67350

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

Not Available

Showing metabocard for Musk tibetene (HMDB0303920)

MOL for HMDB0303920 (Musk tibetene)

3D MOL for HMDB0303920 (Musk tibetene)

3D SDF for HMDB0303920 (Musk tibetene)

3D-SDF for HMDB0303920 (Musk tibetene)

PDB for HMDB0303920 (Musk tibetene)

3D PDB for HMDB0303920 (Musk tibetene)

SMILES for HMDB0303920 (Musk tibetene)

INCHI for HMDB0303920 (Musk tibetene)

Structure for HMDB0303920 (Musk tibetene)

3D Structure for HMDB0303920 (Musk tibetene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra