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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:29 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030214

Secondary Accession Numbers

HMDB30214

Metabolite Identification

Common Name

Mukonidine

Description

Mukonidine belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review a significant number of articles have been published on Mukonidine.

Structure

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

HMDB0030214
     RDKit          3D
Mukonidine
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.6347   -1.4663   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -1.0340   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.3490   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.0771   -0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.8139   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.1678   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.2141    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.5410    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    2.5117   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    2.1280   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    3.1117   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    1.5708    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.3203    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -0.1969    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.5497    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -2.4324    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.9381    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.5842    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -1.3317    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -0.8476   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -2.5046   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -1.2044   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    3.5525   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    3.1019   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    2.4648    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    0.5278    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -1.9420    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -3.4800    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.6049    0.3660 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  5  1  0
 18 13  1  0
 18  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END


  Mrv0541 05061305052D          

 18 20  0  0  0  0            999 V2000
   -1.7486   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18  1  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030214

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(O)C=C2NC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO3/c1-18-14(17)10-6-9-8-4-2-3-5-11(8)15-12(9)7-13(10)16/h2-7,15-16H,1H3

> <INCHI_KEY>
SJVKEEPWQLIYIJ-UHFFFAOYSA-N

> <FORMULA>
C14H11NO3

> <MOLECULAR_WEIGHT>
241.242

> <EXACT_MASS>
241.073893223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.363461739851942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-hydroxy-9H-carbazole-3-carboxylate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.4407973316666665

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.077984411719555

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47003574074611

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3017070889244104

> <JCHEM_POLAR_SURFACE_AREA>
62.31999999999999

> <JCHEM_REFRACTIVITY>
67.4784

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hydroxy-9H-carbazole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030214
     RDKit          3D
Mukonidine
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.6347   -1.4663   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -1.0340   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.3490   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.0771   -0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.8139   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.1678   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.2141    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.5410    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    2.5117   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    2.1280   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    3.1117   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    1.5708    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.3203    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -0.1969    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.5497    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -2.4324    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.9381    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.5842    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -1.3317    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -0.8476   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -2.5046   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -1.2044   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    3.5525   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    3.1019   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    2.4648    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    0.5278    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -1.9420    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -3.4800    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.6049    0.3660 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  5  1  0
 18 13  1  0
 18  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.264  -2.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -1.679   1.410   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.251  -2.983   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.234  -1.199   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3   11                                                       
CONECT    6    9   10                                                       
CONECT    7   12   13                                                       
CONECT    8    4    9   11                                                  
CONECT    9    6    8   12                                                  
CONECT   10    6   13   14                                                  
CONECT   11    5    8   15                                                  
CONECT   12    7    9   15                                                  
CONECT   13    7   10   16                                                  
CONECT   14   10   17   18                                                  
CONECT   15   11   12                                                       
CONECT   16   13                                                            
CONECT   17   14                                                            
CONECT   18    1   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0030214
HETATM    1  C1  UNL     1       4.635  -1.466  -0.636  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.307  -1.034  -0.445  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.020   0.349  -0.478  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.016   1.077  -0.682  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.654   0.814  -0.283  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.672  -0.168  -0.067  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.634   0.214   0.124  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.001   1.541   0.107  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.054   2.512  -0.103  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.291   2.128  -0.300  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.214   3.112  -0.507  1.00  0.00           O  
HETATM   12  N1  UNL     1      -2.338   1.571   0.322  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.800   0.320   0.470  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.070  -0.197   0.706  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.285  -1.550   0.819  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.210  -2.432   0.695  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.953  -1.938   0.462  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.757  -0.584   0.352  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.267  -1.332   0.266  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.140  -0.848  -1.434  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.694  -2.505  -0.984  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.945  -1.204  -0.051  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.328   3.552  -0.119  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.168   3.102  -0.661  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.866   2.465   0.357  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.875   0.528   0.795  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.297  -1.942   1.006  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.431  -3.480   0.791  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.125  -2.605   0.366  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   22
CONECT    7    8    8   18
CONECT    8    9   12
CONECT    9   10   10   23
CONECT   10   11
CONECT   11   24
CONECT   12   13   25
CONECT   13   14   14   18
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   17   28
CONECT   17   18   18   29
END

HMDB0030214
     RDKit          3D
Mukonidine
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.6347   -1.4663   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -1.0340   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.3490   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.0771   -0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.8139   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.1678   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.2141    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.5410    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    2.5117   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    2.1280   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    3.1117   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    1.5708    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.3203    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -0.1969    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.5497    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -2.4324    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.9381    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.5842    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -1.3317    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -0.8476   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -2.5046   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -1.2044   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    3.5525   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    3.1019   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    2.4648    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    0.5278    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -1.9420    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -3.4800    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.6049    0.3660 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  5  1  0
 18 13  1  0
 18  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-3-carbomethoxycarbazole	HMDB
Methyl 2-hydroxy-9H-carbazole-3-carboxylic acid	HMDB

Chemical Formula

C₁₄H₁₁NO₃

Average Molecular Weight

241.242

Monoisotopic Molecular Weight

241.073893223

IUPAC Name

methyl 2-hydroxy-9H-carbazole-3-carboxylate

Traditional Name

methyl 2-hydroxy-9H-carbazole-3-carboxylate

CAS Registry Number

24949-00-6

SMILES

COC(=O)C1=C(O)C=C2NC3=CC=CC=C3C2=C1

InChI Identifier

InChI=1S/C14H11NO3/c1-18-14(17)10-6-9-8-4-2-3-5-11(8)15-12(9)7-13(10)16/h2-7,15-16H,1H3

InChI Key

SJVKEEPWQLIYIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indolecarboxylic acid
Indolecarboxylic acid derivative
Salicylic acid or derivatives
Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Methyl ester
Pyrrole
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030214)

Cellular substructure

Membrane (HMDB: HMDB0030214)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030214)

Source

Endogenous

Endogenous (HMDB: HMDB0030214)

Plant

Plant (HMDB: HMDB0030214)

Exogenous

Food

Food (HMDB: HMDB0030214)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	245 °C	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
Water Solubility	0.048 g/L	ALOGPS
logP	3.07	ALOGPS
logP	3.44	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.48 m³·mol⁻¹	ChemAxon
Polarizability	25.36 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	155.781	31661259
DarkChem	[M-H]-	157.338	31661259
DeepCCS	[M+H]+	160.386	30932474
DeepCCS	[M-H]-	158.028	30932474
DeepCCS	[M-2H]-	190.914	30932474
DeepCCS	[M+Na]+	166.479	30932474
AllCCS	[M+H]+	153.5	32859911
AllCCS	[M+H-H2O]+	149.5	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	156.5	32859911
AllCCS	[M+Na-2H]-	155.8	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mukonidine	COC(=O)C1=C(O)C=C2NC3=CC=CC=C3C2=C1	3480.5	Standard polar	33892256
Mukonidine	COC(=O)C1=C(O)C=C2NC3=CC=CC=C3C2=C1	2298.1	Standard non polar	33892256
Mukonidine	COC(=O)C1=C(O)C=C2NC3=CC=CC=C3C2=C1	2511.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mukonidine,1TMS,isomer #1	COC(=O)C1=CC2=C(C=C1O[Si](C)(C)C)[NH]C1=CC=CC=C12	2743.2	Semi standard non polar	33892256
Mukonidine,1TMS,isomer #2	COC(=O)C1=CC2=C(C=C1O)N([Si](C)(C)C)C1=CC=CC=C21	2662.3	Semi standard non polar	33892256
Mukonidine,2TMS,isomer #1	COC(=O)C1=CC2=C(C=C1O[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	2777.3	Semi standard non polar	33892256
Mukonidine,2TMS,isomer #1	COC(=O)C1=CC2=C(C=C1O[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	2489.2	Standard non polar	33892256
Mukonidine,1TBDMS,isomer #1	COC(=O)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)[NH]C1=CC=CC=C12	2946.9	Semi standard non polar	33892256
Mukonidine,1TBDMS,isomer #2	COC(=O)C1=CC2=C(C=C1O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2851.4	Semi standard non polar	33892256
Mukonidine,2TBDMS,isomer #1	COC(=O)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3045.7	Semi standard non polar	33892256
Mukonidine,2TBDMS,isomer #1	COC(=O)C1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2910.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mukonidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-0490000000-7230d8105482251b7fdd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukonidine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4090000000-5fe66bdd352e545aaf46	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukonidine 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 - Mukonidine 10V, Positive-QTOF	splash10-0006-0090000000-6a11fc7b268fde4e301a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 20V, Positive-QTOF	splash10-01ox-0190000000-69188384f7fe3e2725d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 40V, Positive-QTOF	splash10-02al-0920000000-bb506a4013e89a4fc9b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 10V, Negative-QTOF	splash10-0006-0090000000-25a97908864e9e67c3e2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 20V, Negative-QTOF	splash10-0006-0090000000-41bc6a4a28145c7f4043	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 40V, Negative-QTOF	splash10-001i-2910000000-3d9641415208dd21befd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 10V, Positive-QTOF	splash10-01ox-0090000000-3c5ad9a6286efb6b9f16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 20V, Positive-QTOF	splash10-03di-0290000000-1309368baa1d2e92a006	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 40V, Positive-QTOF	splash10-001i-0900000000-a5871f77f7d53a0ab54e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 10V, Negative-QTOF	splash10-0006-0090000000-0efa89064dbe3b3f353c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 20V, Negative-QTOF	splash10-001l-0790000000-978ef85993d7a5137c47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukonidine 40V, Negative-QTOF	splash10-001i-0910000000-a3b41f5ba260d3a60376	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB002033

KNApSAcK ID

C00026724

Chemspider ID

9174345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10999153

PDB ID

Not Available

ChEBI ID

715295

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Mukonidine (HMDB0030214)

MOL for HMDB0030214 (Mukonidine)

3D MOL for HMDB0030214 (Mukonidine)

3D SDF for HMDB0030214 (Mukonidine)

3D-SDF for HMDB0030214 (Mukonidine)

PDB for HMDB0030214 (Mukonidine)

3D PDB for HMDB0030214 (Mukonidine)

SMILES for HMDB0030214 (Mukonidine)

INCHI for HMDB0030214 (Mukonidine)

Structure for HMDB0030214 (Mukonidine)

3D Structure for HMDB0030214 (Mukonidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra