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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:40:44 UTC

Update Date

2021-09-24 05:40:44 UTC

HMDB ID

HMDB0303922

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Musk moskene

Description

1,1,3,3,5-pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review very few articles have been published on 1,1,3,3,5-pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene.

Structure

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

HMDB0303922
     RDKit          3D
Musk moskene
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7758    0.4425    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.0345    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -1.3707    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -2.3044    0.0597 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.2871   -2.0038   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -3.5525    0.5796 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7916   -1.8104   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.8416   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.5045    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.9020    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    2.2472    0.3308 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8061    3.0754   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    2.6861    1.6300 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2471    1.2715   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.9761   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    2.3290    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.2217    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -1.0965   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.6909   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -2.1185    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    0.6056   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -0.2083    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.4126    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -2.8679   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    2.7446   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    2.5203   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.3095   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.9835    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.4972    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    3.2545    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    0.4234   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.3038    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.0012   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -2.4867   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -2.2022   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -2.6387    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.6182    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -2.8640    0.5262 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
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 10  2  1  0
 18  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  7 24  1  0
 15 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  CHG  4   4   1   6  -1  11   1  13  -1
M  END

  Mrv1533004241523572D          

 20 21  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  4   8   1  10  -1  18   1  20  -1
M  END
> <DATABASE_ID>
HMDB0303922

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C2C(=C1[N+]([O-])=O)C(C)(C)CC2(C)C)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3

> <INCHI_KEY>
UHWURQRPEIFIAK-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O4

> <MOLECULAR_WEIGHT>
278.308

> <EXACT_MASS>
278.126657068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.22961559054187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,3,3,5-pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.548453557666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.634387849392365

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
74.66879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moskene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303922
     RDKit          3D
Musk moskene
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7758    0.4425    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.0345    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -1.3707    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -2.3044    0.0597 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.2871   -2.0038   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -3.5525    0.5796 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7916   -1.8104   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.8416   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.5045    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.9020    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    2.2472    0.3308 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8061    3.0754   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    2.6861    1.6300 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2471    1.2715   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.9761   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    2.3290    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.2217    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -1.0965   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.6909   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -2.1185    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    0.6056   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -0.2083    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.4126    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -2.8679   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    2.7446   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    2.5203   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.3095   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.9835    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.4972    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    3.2545    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    0.4234   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.3038    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.0012   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -2.4867   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -2.2022   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -2.6387    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.6182    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -2.8640    0.5262 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
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 10  2  1  0
 18  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  7 24  1  0
 15 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  CHG  4   4   1   6  -1  11   1  13  -1
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+1
HETATM    9  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.590   6.693   0.000  0.00  0.00           O-1
HETATM   11  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.992   0.555   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.430   0.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.430   5.598   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.992   5.131   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.591   1.303   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.591  -0.237   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   16   17                                             
CONECT   12   11   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18    3   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0303922
HETATM    1  C1  UNL     1       3.776   0.443   0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.381  -0.034   0.173  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.100  -1.371   0.053  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.182  -2.304   0.060  1.00  0.00           N1+
HETATM    5  O1  UNL     1       4.287  -2.004  -0.411  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.003  -3.553   0.580  1.00  0.00           O1-
HETATM    7  C4  UNL     1       0.792  -1.810  -0.080  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.220  -0.842  -0.088  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.001   0.504   0.024  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.341   0.902   0.159  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.674   2.247   0.331  1.00  0.00           N1+
HETATM   12  O3  UNL     1       1.806   3.075  -0.564  1.00  0.00           O  
HETATM   13  O4  UNL     1       1.911   2.686   1.630  1.00  0.00           O1-
HETATM   14  C8  UNL     1      -1.247   1.272  -0.027  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.396   1.976  -1.337  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.325   2.329   1.054  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.322   0.222   0.145  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.684  -1.096  -0.168  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.020  -1.691  -1.489  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.071  -2.119   0.914  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.314   0.606  -0.603  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.389  -0.208   1.004  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.713   1.413   0.911  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.557  -2.868  -0.174  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.216   2.745  -1.244  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.501   2.520  -1.645  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.652   1.310  -2.193  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.733   1.983   1.907  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.395   2.497   1.340  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.876   3.255   0.639  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.214   0.423  -0.491  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.659   0.304   1.206  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.965  -1.001  -2.325  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.256  -2.487  -1.686  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.017  -2.202  -1.477  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.157  -2.639   1.234  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.514  -1.618   1.787  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.783  -2.864   0.526  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   10
CONECT    3    4    7
CONECT    4    5    5    6
CONECT    7    8    8   24
CONECT    8    9   18
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   12   13
CONECT   14   15   16   17
CONECT   15   25   26   27
CONECT   16   28   29   30
CONECT   17   18   31   32
CONECT   18   19   20
CONECT   19   33   34   35
CONECT   20   36   37   38
END

HMDB0303922
     RDKit          3D
Musk moskene
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7758    0.4425    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.0345    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -1.3707    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -2.3044    0.0597 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.2871   -2.0038   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -3.5525    0.5796 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7916   -1.8104   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.8416   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.5045    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.9020    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    2.2472    0.3308 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.8061    3.0754   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    2.6861    1.6300 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2471    1.2715   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.9761   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    2.3290    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.2217    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -1.0965   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.6909   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -2.1185    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    0.6056   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -0.2083    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.4126    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -2.8679   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    2.7446   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    2.5203   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.3095   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.9835    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.4972    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    3.2545    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    0.4234   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.3038    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.0012   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -2.4867   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -2.2022   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -2.6387    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.6182    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -2.8640    0.5262 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
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 10  2  1  0
 18  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  7 24  1  0
 15 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  CHG  4   4   1   6  -1  11   1  13  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1,3,3,5-Pentamethyl-4,6-dinitroindan	MeSH

Chemical Formula

C₁₄H₁₈N₂O₄

Average Molecular Weight

278.308

Monoisotopic Molecular Weight

278.126657068

IUPAC Name

1,1,3,3,5-pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene

Traditional Name

moskene

CAS Registry Number

Not Available

SMILES

CC1=C(C=C2C(=C1[N+]([O-])=O)C(C)(C)CC2(C)C)[N+]([O-])=O

InChI Identifier

InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3

InChI Key

UHWURQRPEIFIAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Nitroaromatic compound
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Musky

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303922)

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	4.37	ALOGPS
logP	4.55	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.67 m³·mol⁻¹	ChemAxon
Polarizability	28.23 Å³	ChemAxon
Number of Rings	2	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]+	157.93	32859911
AllCCS	[M+H-H2O]+	154.506	32859911
AllCCS	[M+Na]+	162.018	32859911
AllCCS	[M+NH4]+	161.105	32859911
AllCCS	[M-H]-	163.215	32859911
AllCCS	[M+Na-2H]-	162.428	32859911
AllCCS	[M+HCOO]-	161.685	32859911
DeepCCS	[M+H]+	149.244	30932474
DeepCCS	[M-H]-	146.882	30932474
DeepCCS	[M-2H]-	179.77	30932474
DeepCCS	[M+Na]+	155.336	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 moskene 10V, Positive-QTOF	splash10-004i-0090000000-c516e499d86a37bf3501	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk moskene 20V, Positive-QTOF	splash10-0uk9-0090000000-02fc7e710618eb160c85	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk moskene 40V, Positive-QTOF	splash10-0pi0-3290000000-c5965f6ae2106762e1b7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk moskene 10V, Negative-QTOF	splash10-004i-0090000000-0b3f56bb0f85f4285fba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk moskene 20V, Negative-QTOF	splash10-004i-0090000000-c4d1de8fad7c72ffbc48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musk moskene 40V, Negative-QTOF	splash10-0gk9-1090000000-707908359a77ad03a838	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

FDB029790

KNApSAcK ID

Not Available

Chemspider ID

60362

KEGG Compound ID

Not Available

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

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Musk moskene (HMDB0303922)

MOL for HMDB0303922 (Musk moskene)

3D MOL for HMDB0303922 (Musk moskene)

3D SDF for HMDB0303922 (Musk moskene)

3D-SDF for HMDB0303922 (Musk moskene)

PDB for HMDB0303922 (Musk moskene)

3D PDB for HMDB0303922 (Musk moskene)

SMILES for HMDB0303922 (Musk moskene)

INCHI for HMDB0303922 (Musk moskene)

Structure for HMDB0303922 (Musk moskene)

3D Structure for HMDB0303922 (Musk moskene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra