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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:11:25 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033456

Secondary Accession Numbers

HMDB33456

Metabolite Identification

Common Name

2-Methoxy-3-methyl-9H-carbazole

Description

2-Methoxy-3-methyl-9H-carbazole 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. 2-Methoxy-3-methyl-9H-carbazole has been detected, but not quantified in, herbs and spices. This could make 2-methoxy-3-methyl-9H-carbazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methoxy-3-methyl-9H-carbazole.

Structure

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

HMDB0033456
     RDKit          3D
2-Methoxy-3-methyl-9H-carbazole
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2505   -1.1822    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.0176    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.1215    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.0100   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.9396   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -1.8527   -0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -1.2453   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -1.7022   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -0.7989   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    0.5459   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    1.0097   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.1069   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.3173    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    1.4585    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.3639    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    2.5885    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -1.8340   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -0.9337   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -1.7687    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -1.9961   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -2.8630   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -2.7417   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -1.0934   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.2520   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    2.0787    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    2.4428    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    2.5024   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    2.6563    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    3.4994    0.1624 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  3  1  0
 13  5  2  0
 12  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END


  Mrv0541 05061307082D          

 16 18  0  0  0  0            999 V2000
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    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
    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
    0.1624    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
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033456

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C=C2C(NC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-13(11)8-14(9)16-2/h3-8,15H,1-2H3

> <INCHI_KEY>
XYYYPIAQQFQTAN-UHFFFAOYSA-N

> <FORMULA>
C14H13NO

> <MOLECULAR_WEIGHT>
211.2591

> <EXACT_MASS>
211.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.112946927626943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-3-methyl-9H-carbazole

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.4466358129999994

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.037879988769301

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838104668297152

> <JCHEM_POLAR_SURFACE_AREA>
25.02

> <JCHEM_REFRACTIVITY>
64.97659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-3-methyl-9H-carbazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033456
     RDKit          3D
2-Methoxy-3-methyl-9H-carbazole
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2505   -1.1822    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.0176    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.1215    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.0100   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.9396   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -1.8527   -0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -1.2453   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -1.7022   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -0.7989   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    0.5459   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    1.0097   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.1069   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.3173    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    1.4585    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.3639    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    2.5885    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -1.8340   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -0.9337   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -1.7687    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -1.9961   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -2.8630   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -2.7417   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -1.0934   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.2520   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    2.0787    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    2.4428    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    2.5024   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    2.6563    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    3.4994    0.1624 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  3  1  0
 13  5  2  0
 12  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 16 27  1  0
 16 28  1  0
 16 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      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.155  -1.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362  -0.695   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       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.173   0.450   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      -1.679   0.130   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   12                                                       
CONECT    7    9   11                                                       
CONECT    8   13   14                                                       
CONECT    9    1    7   14                                                  
CONECT   10    5   11   12                                                  
CONECT   11    7   10   13                                                  
CONECT   12    6   10   15                                                  
CONECT   13    8   11   15                                                  
CONECT   14    8    9   16                                                  
CONECT   15   12   13                                                       
CONECT   16    2   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0033456
HETATM    1  C1  UNL     1       4.250  -1.182   0.071  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.550   0.018   0.192  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.166   0.121   0.133  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.406  -1.010  -0.054  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.020  -0.940  -0.117  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.959  -1.853  -0.287  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.168  -1.245  -0.271  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.459  -1.702  -0.398  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.495  -0.799  -0.333  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.226   0.546  -0.143  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.937   1.010  -0.016  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.910   0.107  -0.080  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.554   0.317   0.018  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.206   1.459   0.206  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.580   1.364   0.265  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.405   2.588   0.469  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.794  -1.834  -0.695  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.298  -0.934  -0.228  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.253  -1.769   1.031  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.831  -1.996  -0.161  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.788  -2.863  -0.411  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.682  -2.742  -0.545  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.538  -1.093  -0.426  1.00  0.00           H  
HETATM   24  H8  UNL     1      -5.044   1.252  -0.093  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.737   2.079   0.135  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.229   2.443   0.313  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.279   2.502  -0.225  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.821   2.656   1.490  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.866   3.499   0.162  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   20
CONECT    5    6   13   13
CONECT    6    7   21
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   26
CONECT   15   16
CONECT   16   27   28   29
END

HMDB0033456
     RDKit          3D
2-Methoxy-3-methyl-9H-carbazole
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2505   -1.1822    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.0176    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.1215    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.0100   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.9396   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -1.8527   -0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -1.2453   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -1.7022   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -0.7989   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    0.5459   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    1.0097   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.1069   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.3173    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    1.4585    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.3639    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    2.5885    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -1.8340   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -0.9337   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -1.7687    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -1.9961   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -2.8630   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -2.7417   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -1.0934   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.2520   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    2.0787    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    2.4428    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    2.5024   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    2.6563    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    3.4994    0.1624 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  3  1  0
 13  5  2  0
 12  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methoxy-3-methylcarbazole	HMDB

Chemical Formula

C₁₄H₁₃NO

Average Molecular Weight

211.2591

Monoisotopic Molecular Weight

211.099714043

IUPAC Name

2-methoxy-3-methyl-9H-carbazole

Traditional Name

2-methoxy-3-methyl-9H-carbazole

CAS Registry Number

24224-28-0

SMILES

COC1=C(C)C=C2C(NC3=CC=CC=C23)=C1

InChI Identifier

InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-13(11)8-14(9)16-2/h3-8,15H,1-2H3

InChI Key

XYYYPIAQQFQTAN-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
Benzenoid
Heteroaromatic compound
Pyrrole
Ether
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033456)

Cellular substructure

Membrane (HMDB: HMDB0033456)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033456)

Source

Exogenous

Food

Food (HMDB: HMDB0033456)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033456)

Not Available

Nutrient (HMDB: HMDB0033456)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 °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	0.016 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.45	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.04	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	25.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	64.98 m³·mol⁻¹	ChemAxon
Polarizability	24.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.318	31661259
DarkChem	[M-H]-	149.351	31661259
DeepCCS	[M-2H]-	187.75	30932474
DeepCCS	[M+Na]+	163.315	30932474
AllCCS	[M+H]+	145.2	32859911
AllCCS	[M+H-H2O]+	140.9	32859911
AllCCS	[M+NH4]+	149.2	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	150.2	32859911
AllCCS	[M+HCOO]-	149.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-3-methyl-9H-carbazole	COC1=C(C)C=C2C(NC3=CC=CC=C23)=C1	3195.4	Standard polar	33892256
2-Methoxy-3-methyl-9H-carbazole	COC1=C(C)C=C2C(NC3=CC=CC=C23)=C1	2168.8	Standard non polar	33892256
2-Methoxy-3-methyl-9H-carbazole	COC1=C(C)C=C2C(NC3=CC=CC=C23)=C1	2209.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-3-methyl-9H-carbazole,1TMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=CC=C1N2[Si](C)(C)C	2411.9	Semi standard non polar	33892256
2-Methoxy-3-methyl-9H-carbazole,1TMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=CC=C1N2[Si](C)(C)C	2141.8	Standard non polar	33892256
2-Methoxy-3-methyl-9H-carbazole,1TBDMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2606.5	Semi standard non polar	33892256
2-Methoxy-3-methyl-9H-carbazole,1TBDMS,isomer #1	COC1=CC2=C(C=C1C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2347.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-0920000000-19338b708ff3d86d1c2b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole LC-ESI-qTof , Positive-QTOF	splash10-0bt9-0941100100-6a44fa5a73a13fdfc745	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole , positive-QTOF	splash10-0f8a-0900000000-6d200a39b73f62682765	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 10V, Positive-QTOF	splash10-03di-0190000000-ae5d60c19a191fc2e4a0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 20V, Positive-QTOF	splash10-03di-0290000000-70e9c6810818c7b2f70e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 40V, Positive-QTOF	splash10-001l-0900000000-a6f49a0b4f96e518c2ea	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 10V, Negative-QTOF	splash10-03di-0090000000-05d96a0380bc5a9a4a73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 20V, Negative-QTOF	splash10-03di-0390000000-cd3505e09cd2c8e54120	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 40V, Negative-QTOF	splash10-01ox-0900000000-c9fd9090288a388d0325	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 10V, Negative-QTOF	splash10-03di-0090000000-41ef03ed480a1f3d0070	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 20V, Negative-QTOF	splash10-03di-0390000000-a0e21dcdb2bbd84ea4d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 40V, Negative-QTOF	splash10-0006-0900000000-7103af2de67a92e1dfa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 10V, Positive-QTOF	splash10-03di-0090000000-b5bbb36cc3aa078cd7b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 20V, Positive-QTOF	splash10-03di-0090000000-b5bbb36cc3aa078cd7b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 40V, Positive-QTOF	splash10-0931-0910000000-9968e19f65aff53df11c	2021-09-24	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

FDB011495

KNApSAcK ID

C00024673

Chemspider ID

9228108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11052947

PDB ID

Not Available

ChEBI ID

125206

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 2-Methoxy-3-methyl-9H-carbazole (HMDB0033456)

MOL for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

3D MOL for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

3D SDF for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

3D-SDF for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

PDB for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

3D PDB for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

SMILES for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

INCHI for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

Structure for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

3D Structure for HMDB0033456 (2-Methoxy-3-methyl-9H-carbazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra