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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:58:16 UTC

Update Date

2022-03-07 02:55:51 UTC

HMDB ID

HMDB0038638

Secondary Accession Numbers

HMDB38638

Metabolite Identification

Common Name

6-Methoxy-9H-carbazole-3-carboxaldehyde

Description

6-Methoxy-9H-carbazole-3-carboxaldehyde 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. 6-Methoxy-9H-carbazole-3-carboxaldehyde has been detected, but not quantified in, fruits. This could make 6-methoxy-9H-carbazole-3-carboxaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Methoxy-9H-carbazole-3-carboxaldehyde.

Structure

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

HMDB0038638
     RDKit          3D
6-Methoxy-9H-carbazole-3-carboxaldehyde
 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.1612    1.4166    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.0345    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -0.5591    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -1.9279    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -2.6156    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.9162    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -2.3004   -0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.1704   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.9517   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.3318   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    1.4478   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.8021   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    3.7998   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    1.2357   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.0499   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.5400    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.1425    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    1.9045    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    1.6127    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    1.8780   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -2.5505    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -3.6939    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -3.2909   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -1.8339   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    0.4937   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.9708   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    2.1087   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    1.2213    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
 15  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 17 28  1  0
M  END

  Mrv0541 05061310332D          

 17 19  0  0  0  0            999 V2000
   -1.1966    1.4672    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
   -0.0925    0.2410    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
    0.4595   -0.3721    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
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    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
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 17  1  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038638

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(NC3=C2C=C(C=O)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO2/c1-17-10-3-5-14-12(7-10)11-6-9(8-16)2-4-13(11)15-14/h2-8,15H,1H3

> <INCHI_KEY>
MPGLRLBJCNRDKU-UHFFFAOYSA-N

> <FORMULA>
C14H11NO2

> <MOLECULAR_WEIGHT>
225.2426

> <EXACT_MASS>
225.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.214084358369703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-9H-carbazole-3-carbaldehyde

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.645716768333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.73080971157614

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835146481832214

> <JCHEM_POLAR_SURFACE_AREA>
42.09

> <JCHEM_REFRACTIVITY>
66.51939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-9H-carbazole-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038638
     RDKit          3D
6-Methoxy-9H-carbazole-3-carboxaldehyde
 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.1612    1.4166    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.0345    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -0.5591    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -1.9279    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -2.6156    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.9162    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -2.3004   -0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.1704   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.9517   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.3318   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    1.4478   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.8021   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    3.7998   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    1.2357   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.0499   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.5400    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.1425    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    1.9045    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    1.6127    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    1.8780   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -2.5505    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -3.6939    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -3.2909   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -1.8339   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    0.4937   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.9708   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    2.1087   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    1.2213    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
 15  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 17 28  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      -2.234   2.739   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      -0.173   0.450   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       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.947   3.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       7.471   4.523   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.727   3.059   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2    4    9                                                       
CONECT    3    5   10                                                       
CONECT    4    2   13                                                       
CONECT    5    3   14                                                       
CONECT    6    9   11                                                       
CONECT    7   10   12                                                       
CONECT    8    9   16                                                       
CONECT    9    2    6    8                                                  
CONECT   10    3    7   17                                                  
CONECT   11    6   12   13                                                  
CONECT   12    7   11   14                                                  
CONECT   13    4   11   15                                                  
CONECT   14    5   12   15                                                  
CONECT   15   13   14                                                       
CONECT   16    8                                                            
CONECT   17    1   10                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0038638
HETATM    1  C1  UNL     1      -4.161   1.417   0.225  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.944   0.035   0.234  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.708  -0.559   0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.636  -1.928   0.187  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.425  -2.616   0.126  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.242  -1.916   0.045  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.045  -2.300  -0.026  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.780  -1.170  -0.087  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.151  -0.952  -0.172  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.656   0.332  -0.222  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.848   1.448  -0.191  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.385   2.802  -0.245  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.626   3.800  -0.215  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.478   1.236  -0.107  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.978  -0.050  -0.057  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.320  -0.540   0.028  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.514   0.142   0.088  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.748   1.905   1.145  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.255   1.613   0.197  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.693   1.878  -0.680  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.526  -2.551   0.250  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.385  -3.694   0.140  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.431  -3.291  -0.033  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.775  -1.834  -0.195  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.722   0.494  -0.288  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.442   2.971  -0.310  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.833   2.109  -0.082  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.591   1.221   0.076  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7   16
CONECT    7    8   23
CONECT    8    9    9   15
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   14
CONECT   12   13   13   26
CONECT   14   15   15   27
CONECT   15   16
CONECT   16   17   17
CONECT   17   28
END

HMDB0038638
     RDKit          3D
6-Methoxy-9H-carbazole-3-carboxaldehyde
 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.1612    1.4166    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.0345    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -0.5591    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -1.9279    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -2.6156    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.9162    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -2.3004   -0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.1704   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.9517   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.3318   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    1.4478   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.8021   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    3.7998   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    1.2357   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.0499   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.5400    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    0.1425    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    1.9045    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    1.6127    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    1.8780   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -2.5505    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -3.6939    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -3.2909   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -1.8339   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    0.4937   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.9708   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    2.1087   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    1.2213    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
 15  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 17 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Formyl-6-methoxycarbazole	HMDB
8-Methoxy-2-carbazolecarboxaldehyde (obsol.)	HMDB

Chemical Formula

C₁₄H₁₁NO₂

Average Molecular Weight

225.2426

Monoisotopic Molecular Weight

225.078978601

IUPAC Name

6-methoxy-9H-carbazole-3-carbaldehyde

Traditional Name

6-methoxy-9H-carbazole-3-carbaldehyde

CAS Registry Number

107816-72-8

SMILES

COC1=CC2=C(NC3=C2C=C(C=O)C=C3)C=C1

InChI Identifier

InChI=1S/C14H11NO2/c1-17-10-3-5-14-12(7-10)11-6-9(8-16)2-4-13(11)15-14/h2-8,15H,1H3

InChI Key

MPGLRLBJCNRDKU-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
Indole
Anisole
Alkyl aryl ether
Aryl-aldehyde
Benzenoid
Pyrrole
Heteroaromatic compound
Ether
Azacycle
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038638)
Cell membrane (HMDB: HMDB0038638)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038638)

Source

Exogenous

Exogenous (HMDB: HMDB0038638)

Food

Food (HMDB: HMDB0038638)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038638)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038638)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 - 136 °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	0.02 g/L	ALOGPS
logP	3.15	ALOGPS
logP	2.65	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.73	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.52 m³·mol⁻¹	ChemAxon
Polarizability	24.21 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]+	153.205	31661259
DarkChem	[M-H]-	153.555	31661259
DeepCCS	[M+H]+	159.506	30932474
DeepCCS	[M-H]-	157.136	30932474
DeepCCS	[M-2H]-	190.022	30932474
DeepCCS	[M+Na]+	165.587	30932474
AllCCS	[M+H]+	149.8	32859911
AllCCS	[M+H-H2O]+	145.7	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	153.7	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	152.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methoxy-9H-carbazole-3-carboxaldehyde	COC1=CC2=C(NC3=C2C=C(C=O)C=C3)C=C1	3501.1	Standard polar	33892256
6-Methoxy-9H-carbazole-3-carboxaldehyde	COC1=CC2=C(NC3=C2C=C(C=O)C=C3)C=C1	2467.7	Standard non polar	33892256
6-Methoxy-9H-carbazole-3-carboxaldehyde	COC1=CC2=C(NC3=C2C=C(C=O)C=C3)C=C1	2615.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methoxy-9H-carbazole-3-carboxaldehyde,1TMS,isomer #1	COC1=CC=C2C(=C1)C1=CC(C=O)=CC=C1N2[Si](C)(C)C	2611.7	Semi standard non polar	33892256
6-Methoxy-9H-carbazole-3-carboxaldehyde,1TMS,isomer #1	COC1=CC=C2C(=C1)C1=CC(C=O)=CC=C1N2[Si](C)(C)C	2471.9	Standard non polar	33892256
6-Methoxy-9H-carbazole-3-carboxaldehyde,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C1=CC(C=O)=CC=C1N2[Si](C)(C)C(C)(C)C	2770.9	Semi standard non polar	33892256
6-Methoxy-9H-carbazole-3-carboxaldehyde,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C1=CC(C=O)=CC=C1N2[Si](C)(C)C(C)(C)C	2683.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mk-0920000000-ef1641cd326b9ba81c47	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 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 - 6-Methoxy-9H-carbazole-3-carboxaldehyde 10V, Positive-QTOF	splash10-004i-0190000000-fa047416f465407a7088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 20V, Positive-QTOF	splash10-004i-0290000000-31d60f627862906b42ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 40V, Positive-QTOF	splash10-00kg-0910000000-3e137b104cc16e3c6f29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 10V, Negative-QTOF	splash10-00di-0090000000-130c6115e98b7002314c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 20V, Negative-QTOF	splash10-00di-0190000000-011d163e2f735314c5e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 40V, Negative-QTOF	splash10-0aou-0950000000-a7cb0eb6951d3a715365	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 10V, Positive-QTOF	splash10-004i-0090000000-86395f6d1953bbb88d81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 20V, Positive-QTOF	splash10-004i-0090000000-06652b247d0526c47c02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 40V, Positive-QTOF	splash10-00l7-0900000000-952bd9e6930480bb7bca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 10V, Negative-QTOF	splash10-00di-0090000000-9de6398b2721f078678f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 20V, Negative-QTOF	splash10-007k-0920000000-b1963f376b9c8e9f4206	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-9H-carbazole-3-carboxaldehyde 40V, Negative-QTOF	splash10-00lu-0910000000-75eeb4d305428bdff97c	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

FDB018033

KNApSAcK ID

C00024675

Chemspider ID

4442272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5278452

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

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

Showing metabocard for 6-Methoxy-9H-carbazole-3-carboxaldehyde (HMDB0038638)

MOL for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

3D MOL for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

3D SDF for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

3D-SDF for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

PDB for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

3D PDB for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

SMILES for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

INCHI for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

Structure for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

3D Structure for HMDB0038638 (6-Methoxy-9H-carbazole-3-carboxaldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra