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Showing metabocard for Mukonal (HMDB0030216)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:30 UTC
Update Date2022-03-07 02:52:28 UTC
HMDB IDHMDB0030216
Secondary Accession Numbers
  • HMDB30216
Metabolite Identification
Common NameMukonal
DescriptionMukonal 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 Mukonal.
Structure
Data?1563861954
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030216 (Mukonal)


  Mrv0541 05061305052D          

 16 18  0  0  0  0            999 V2000
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030216 (Mukonal)

HMDB0030216
     RDKit          3D
Mukonal
 25 27  0  0  0  0  0  0  0  0999 V2000
   -4.8053   -1.1474   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -1.5420    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -0.6430   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.0489    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.2151    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    1.0501   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    1.4291   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    0.6176   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989    1.0450   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    1.6463   -0.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.8190   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    0.9629    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.0647    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -1.2252    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -1.3690    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.3388    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.5290    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -2.0271    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.4134   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    1.9688   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    2.5991   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    1.8787   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.0475    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -2.0482    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -2.2789    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  3  1  0
 16 11  1  0
 16  5  1  0
  2 17  1  0
  4 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0030216 (Mukonal)


  Mrv0541 05061305052D          

 16 18  0  0  0  0            999 V2000
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030216

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=O)C=C2C(NC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13(8)16/h1-7,14,16H

> <INCHI_KEY>
NEAHWGSQUXSRNW-UHFFFAOYSA-N

> <FORMULA>
C13H9NO2

> <MOLECULAR_WEIGHT>
211.2161

> <EXACT_MASS>
211.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.101873924481644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-9H-carbazole-3-carbaldehyde

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.1498227123333327

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.25319788636791

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.073149916792099

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0188810462044655

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
62.037099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-9H-carbazole-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030216 (Mukonal)

HMDB0030216
     RDKit          3D
Mukonal
 25 27  0  0  0  0  0  0  0  0999 V2000
   -4.8053   -1.1474   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -1.5420    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -0.6430   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.0489    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.2151    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    1.0501   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    1.4291   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    0.6176   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989    1.0450   -1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    1.6463   -0.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.8190   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    0.9629    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.0647    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -1.2252    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -1.3690    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.3388    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.5290    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -2.0271    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.4134   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    1.9688   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    2.5991   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    1.8787   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.0475    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -2.0482    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -2.2789    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  3  1  0
 16 11  1  0
 16  5  1  0
  2 17  1  0
  4 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0030216 (Mukonal)

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       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    8   10                                                       
CONECT    6   12   13                                                       
CONECT    7    8   15                                                       
CONECT    8    5    7   13                                                  
CONECT    9    3   10   11                                                  
CONECT   10    5    9   12                                                  
CONECT   11    4    9   14                                                  
CONECT   12    6   10   14                                                  
CONECT   13    6    8   16                                                  
CONECT   14   11   12                                                       
CONECT   15    7                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0030216 (Mukonal)

COMPND    HMDB0030216
HETATM    1  O1  UNL     1      -4.805  -1.147  -0.299  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.670  -1.542   0.035  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.537  -0.643  -0.143  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.248  -1.049   0.220  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.162  -0.215   0.060  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.322   1.050  -0.466  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.610   1.429  -0.818  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.710   0.618  -0.669  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.999   1.045  -1.040  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.882   1.646  -0.513  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.842   0.819  -0.035  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.213   0.963   0.122  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.968  -0.065   0.648  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.323  -1.225   1.006  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.965  -1.369   0.850  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.185  -0.339   0.320  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.487  -2.529   0.455  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.093  -2.027   0.631  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.761   2.413  -1.231  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.141   1.969  -1.428  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.076   2.599  -0.860  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.723   1.879  -0.160  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.059   0.047   0.774  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.877  -2.048   1.418  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.435  -2.279   1.127  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   16
CONECT    6    7   10
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   20
CONECT   10   11   21
CONECT   11   12   12   16
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   16   25
END
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SMILES for HMDB0030216 (Mukonal)

OC1=C(C=O)C=C2C(NC3=CC=CC=C23)=C1
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INCHI for HMDB0030216 (Mukonal)

InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13(8)16/h1-7,14,16H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-3-formylcarbazoleHMDB
2-Hydroxy-9H-carbazole-3-carboxaldehyde, 9ciHMDB
Chemical FormulaC13H9NO2
Average Molecular Weight211.2161
Monoisotopic Molecular Weight211.063328537
IUPAC Name2-hydroxy-9H-carbazole-3-carbaldehyde
Traditional Name2-hydroxy-9H-carbazole-3-carbaldehyde
CAS Registry Number20323-67-5
SMILES
OC1=C(C=O)C=C2C(NC3=CC=CC=C23)=C1
InChI Identifier
InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13(8)16/h1-7,14,16H
InChI KeyNEAHWGSQUXSRNW-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Hydroxyindole
  • Indole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aryl-aldehyde
  • Benzenoid
  • Pyrrole
  • Vinylogous acid
  • Heteroaromatic compound
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Aldehyde
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point238 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP2.86ALOGPS
logP3.15ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)8.07ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.04 m³·mol⁻¹ChemAxon
Polarizability22.1 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.34131661259
DarkChem[M-H]-146.1631661259
DeepCCS[M-2H]-183.05330932474
DeepCCS[M+Na]+158.56130932474
AllCCS[M+H]+146.032859911
AllCCS[M+H-H2O]+141.832859911
AllCCS[M+NH4]+150.032859911
AllCCS[M+Na]+151.132859911
AllCCS[M-H]-147.632859911
AllCCS[M+Na-2H]-147.032859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MukonalOC1=C(C=O)C=C2C(NC3=CC=CC=C23)=C13490.6Standard polar33892256
MukonalOC1=C(C=O)C=C2C(NC3=CC=CC=C23)=C12501.1Standard non polar33892256
MukonalOC1=C(C=O)C=C2C(NC3=CC=CC=C23)=C12567.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mukonal,1TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC=CC=C1[NH]22586.8Semi standard non polar33892256
Mukonal,1TMS,isomer #2C[Si](C)(C)N1C2=CC=CC=C2C2=CC(C=O)=C(O)C=C212513.6Semi standard non polar33892256
Mukonal,2TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC=CC=C1N2[Si](C)(C)C2650.6Semi standard non polar33892256
Mukonal,2TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC=CC=C1N2[Si](C)(C)C2428.0Standard non polar33892256
Mukonal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC=CC=C1[NH]22809.8Semi standard non polar33892256
Mukonal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=CC(C=O)=C(O)C=C212739.0Semi standard non polar33892256
Mukonal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C3005.0Semi standard non polar33892256
Mukonal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1C=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C2845.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mukonal GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ea-0920000000-d100ef4283c0f1b111fb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mukonal GC-MS (1 TMS) - 70eV, Positivesplash10-02mi-5390000000-e2edfe7633695b597e3b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mukonal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 10V, Positive-QTOFsplash10-03di-0190000000-3f7fa386a5cf6ffb51d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 20V, Positive-QTOFsplash10-03di-0490000000-4b203c1b8a49c9af6f372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 40V, Positive-QTOFsplash10-0006-0900000000-9bdf693a79a2d317647a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 10V, Negative-QTOFsplash10-03di-0090000000-8ad3b32f55bb7d44bb022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 20V, Negative-QTOFsplash10-03di-0190000000-d1efa05cd7d8764321b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 40V, Negative-QTOFsplash10-000x-0900000000-747165f1a18b5c9c5a6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 10V, Negative-QTOFsplash10-03di-0090000000-ee529cc8f829811bdc2d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 20V, Negative-QTOFsplash10-03di-0090000000-c51a762e54d37bfe5bfc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 40V, Negative-QTOFsplash10-0ugl-0900000000-c6fc19f2f62c9d6af8cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 10V, Positive-QTOFsplash10-03di-0090000000-d47d223cbf158c76ff6a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 20V, Positive-QTOFsplash10-03di-0490000000-26d86c3e3ea6477a600f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukonal 40V, Positive-QTOFsplash10-0f7o-0910000000-0679109718b00e20f7412021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002035
KNApSAcK IDC00024718
Chemspider ID440123
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound504068
PDB IDNot Available
ChEBI ID715293
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .