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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:27 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030379

Secondary Accession Numbers

HMDB30379

Metabolite Identification

Common Name

N-Methoxy-1-vinyl-beta-carboline

Description

N-Methoxy-1-vinyl-beta-carboline belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review very few articles have been published on N-Methoxy-1-vinyl-beta-carboline.

Structure

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

HMDB0030379
     RDKit          3D
N-Methoxy-1-vinyl-beta-carboline
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.4639    0.6380    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.1857   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -1.0816   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -2.4249   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -3.2906   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.8366   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -1.4880    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -0.7571    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.1128    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664   -0.1786    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    1.1522    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.4951    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.5552    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.6480    0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    1.7811    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    2.8025   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.6062   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.7149    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    1.3152    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.1912   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -4.3705   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -3.5326   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -2.1420    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -0.4568    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    1.8731    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    2.5370    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    2.5525   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    3.7804   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.8099   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17  3  1  0
 17  7  2  0
 13  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END


  Mrv0541 05061305112D          

 17 19  0  0  0  0            999 V2000
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    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
    0.1624    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
    0.4595   -0.3721    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 N   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
    1.9339   -1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030379

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C2=CC=CC=C2C2=C1C(C=C)=NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O/c1-3-12-14-11(8-9-15-12)10-6-4-5-7-13(10)16(14)17-2/h3-9H,1H2,2H3

> <INCHI_KEY>
CXIOSEMXFPKHOB-UHFFFAOYSA-N

> <FORMULA>
C14H12N2O

> <MOLECULAR_WEIGHT>
224.2579

> <EXACT_MASS>
224.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40907596931034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethenyl-9-methoxy-9H-pyrido[3,4-b]indole

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.549232116333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.663434328160603

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
68.2121

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethenyl-9-methoxypyrido[3,4-b]indole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030379
     RDKit          3D
N-Methoxy-1-vinyl-beta-carboline
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.4639    0.6380    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.1857   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -1.0816   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -2.4249   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -3.2906   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.8366   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -1.4880    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -0.7571    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.1128    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664   -0.1786    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    1.1522    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.4951    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.5552    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.6480    0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    1.7811    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    2.8025   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.6062   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.7149    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    1.3152    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.1912   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -4.3705   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -3.5326   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -2.1420    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -0.4568    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    1.8731    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    2.5370    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    2.5525   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    3.7804   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.8099   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17  3  1  0
 17  7  2  0
 13  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 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      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.276  -3.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.382  -2.159   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.393   0.450   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       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.810   2.235   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       0.858  -0.695   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      -0.173   0.450   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       3.610  -2.820   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   17                                                            
CONECT    3    1   12                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   13                                                       
CONECT    8    9   11                                                       
CONECT    9    8   15                                                       
CONECT   10    6   11   13                                                  
CONECT   11    8   10   14                                                  
CONECT   12    3   14   15                                                  
CONECT   13    7   10   16                                                  
CONECT   14   11   12   16                                                  
CONECT   15    9   12                                                       
CONECT   16   13   14   17                                                  
CONECT   17    2   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0030379
HETATM    1  C1  UNL     1      -3.464   0.638   0.634  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.169  -0.186  -0.351  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.024  -1.082  -0.267  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.189  -2.425  -0.413  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.176  -3.291  -0.356  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.103  -2.837  -0.143  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.340  -1.488   0.012  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.471  -0.757   0.216  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.800  -1.113   0.357  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.766  -0.179   0.556  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.395   1.152   0.616  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.067   1.495   0.474  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.076   0.555   0.272  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.262   0.648   0.108  1.00  0.00           N  
HETATM   15  O1  UNL     1      -1.004   1.781   0.084  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.867   2.803  -0.881  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.741  -0.606  -0.053  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.903   0.715   1.556  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.318   1.315   0.582  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.791  -0.191  -1.231  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.341  -4.370  -0.478  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.932  -3.533  -0.095  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.046  -2.142   0.305  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.811  -0.457   0.667  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.185   1.873   0.776  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.813   2.537   0.526  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.024   2.553  -1.555  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.751   3.780  -0.411  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.783   2.810  -1.508  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4    4   17
CONECT    4    5
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8   17   17
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14
CONECT   14   15   17
CONECT   15   16
CONECT   16   27   28   29
END

HMDB0030379
     RDKit          3D
N-Methoxy-1-vinyl-beta-carboline
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.4639    0.6380    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.1857   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -1.0816   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -2.4249   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -3.2906   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.8366   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -1.4880    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -0.7571    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.1128    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664   -0.1786    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    1.1522    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.4951    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.5552    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.6480    0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    1.7811    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    2.8025   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -0.6062   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.7149    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    1.3152    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.1912   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -4.3705   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -3.5326   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -2.1420    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -0.4568    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    1.8731    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    2.5370    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    2.5525   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    3.7804   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.8099   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17  3  1  0
 17  7  2  0
 13  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  5 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 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
N-Methoxy-1-vinyl-b-carboline	Generator
N-Methoxy-1-vinyl-β-carboline	Generator

Chemical Formula

C₁₄H₁₂N₂O

Average Molecular Weight

224.2579

Monoisotopic Molecular Weight

224.094963016

IUPAC Name

1-ethenyl-9-methoxy-9H-pyrido[3,4-b]indole

Traditional Name

1-ethenyl-9-methoxypyrido[3,4-b]indole

CAS Registry Number

69355-01-7

SMILES

CON1C2=CC=CC=C2C2=C1C(C=C)=NC=C2

InChI Identifier

InChI=1S/C14H12N2O/c1-3-12-14-11(8-9-15-12)10-6-4-5-7-13(10)16(14)17-2/h3-9H,1H2,2H3

InChI Key

CXIOSEMXFPKHOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Indole
Indole or derivatives
Pyridine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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

Cell membrane (HMDB: HMDB0030379)

Cellular substructure

Membrane (HMDB: HMDB0030379)

Source

Endogenous

Endogenous (HMDB: HMDB0030379)

Exogenous

Food

Food (HMDB: HMDB0030379)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 190 °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	0.1 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.55	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	4.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.21 m³·mol⁻¹	ChemAxon
Polarizability	24.41 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]+	149.238	31661259
DarkChem	[M-H]-	148.829	31661259
DeepCCS	[M+H]+	148.895	30932474
DeepCCS	[M-H]-	146.537	30932474
DeepCCS	[M-2H]-	179.906	30932474
DeepCCS	[M+Na]+	154.988	30932474
AllCCS	[M+H]+	148.5	32859911
AllCCS	[M+H-H2O]+	144.3	32859911
AllCCS	[M+NH4]+	152.5	32859911
AllCCS	[M+Na]+	153.7	32859911
AllCCS	[M-H]-	153.0	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	151.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Methoxy-1-vinyl-beta-carboline	CON1C2=CC=CC=C2C2=C1C(C=C)=NC=C2	2876.5	Standard polar	33892256
N-Methoxy-1-vinyl-beta-carboline	CON1C2=CC=CC=C2C2=C1C(C=C)=NC=C2	2029.6	Standard non polar	33892256
N-Methoxy-1-vinyl-beta-carboline	CON1C2=CC=CC=C2C2=C1C(C=C)=NC=C2	2158.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methoxy-1-vinyl-beta-carboline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-0910000000-3914cc566781b10b4493	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 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 - N-Methoxy-1-vinyl-beta-carboline 10V, Positive-QTOF	splash10-004i-0090000000-89a069c161b306af2ac1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 20V, Positive-QTOF	splash10-004i-0590000000-73ef75ad40d47bfd4aa9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 40V, Positive-QTOF	splash10-00kf-1900000000-ef32550c8cb1d1a556f0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 10V, Negative-QTOF	splash10-00di-0290000000-42808f3acb5a64b9a38f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 20V, Negative-QTOF	splash10-0006-1920000000-9b5a714a52f633fe6995	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 40V, Negative-QTOF	splash10-00ou-5900000000-23597eee05d73a444aea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 10V, Negative-QTOF	splash10-00di-0090000000-55f836eeddd0c95db0fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 20V, Negative-QTOF	splash10-0006-0930000000-d98251d2c40374c532ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 40V, Negative-QTOF	splash10-0006-0900000000-cd6df64a78ed37eb4a03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 10V, Positive-QTOF	splash10-004i-0090000000-7f9578ffb165782bb56b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 20V, Positive-QTOF	splash10-004i-0090000000-7f9578ffb165782bb56b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methoxy-1-vinyl-beta-carboline 40V, Positive-QTOF	splash10-004i-0900000000-f49572e4d5d165fb6431	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

FDB002229

KNApSAcK ID

Not Available

Chemspider ID

555011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

639591

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 N-Methoxy-1-vinyl-beta-carboline (HMDB0030379)

MOL for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

3D MOL for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

3D SDF for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

3D-SDF for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

PDB for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

3D PDB for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

SMILES for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

INCHI for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

Structure for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

3D Structure for HMDB0030379 (N-Methoxy-1-vinyl-beta-carboline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra