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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:53:56 UTC

Update Date

2021-09-26 23:03:35 UTC

HMDB ID

HMDB0251535

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate

Description

Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review a significant number of articles have been published on Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251535
     RDKit          3D
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate
 41 43  0  0  0  0  0  0  0  0999 V2000
    1.6690   -2.0106   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.4779    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.0422    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.4892    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -0.2946    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    0.3607    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.6243    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -2.3588    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    1.8306    0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    2.7010    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    2.2237    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    2.8926    0.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.0143    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    2.1503    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.0652   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245    1.2462   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    2.5040   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.2096   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -1.2372   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -2.5623   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.3487   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.7339    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.8626    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -2.5433   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -1.2057   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -2.7703   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -1.9216    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.9719    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -2.3644   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -1.8755    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -3.4046    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    3.7553    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    3.9096    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    3.1491    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353    2.3988   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    3.2665   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    2.8756    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -2.6150   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -3.1795    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -3.0867   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.3243   -0.2087 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
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23  3  1  0
 23 11  2  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
M  END

  Mrv1652309112110542D          

 23 25  0  0  0  0            999 V2000
    1.1794    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251535

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C2C(NC3=CC(OC)=C(OC)C=C23)=CN=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3

> <INCHI_KEY>
GADIKQPUNWAMEB-UHFFFAOYSA-N

> <FORMULA>
C17H18N2O4

> <MOLECULAR_WEIGHT>
314.341

> <EXACT_MASS>
314.126657068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.843084196780076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.7051880749999997

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91733680301155

> <JCHEM_PKA_STRONGEST_BASIC>
3.2261862037335725

> <JCHEM_POLAR_SURFACE_AREA>
73.44000000000001

> <JCHEM_REFRACTIVITY>
85.53719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DMCM

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251535
     RDKit          3D
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate
 41 43  0  0  0  0  0  0  0  0999 V2000
    1.6690   -2.0106   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.4779    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.0422    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.4892    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -0.2946    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    0.3607    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.6243    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -2.3588    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    1.8306    0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    2.7010    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    2.2237    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    2.8926    0.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.0143    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    2.1503    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.0652   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245    1.2462   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    2.5040   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.2096   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -1.2372   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -2.5623   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.3487   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.7339    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.8626    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -2.5433   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -1.2057   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -2.7703   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -1.9216    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.9719    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -2.3644   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -1.8755    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -3.4046    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    3.7553    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    3.9096    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    3.1491    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353    2.3988   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    3.2665   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    2.8756    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -2.6150   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -3.1795    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -3.0867   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.3243   -0.2087 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
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23  3  1  0
 23 11  2  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.202   0.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.232  -0.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.756  -2.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.787  -3.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.327  -3.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.357  -2.219   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.863  -2.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.339  -4.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.309  -5.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.802  -4.828   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.557  -5.733   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.311  -4.828   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.804  -5.148   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.774  -4.003   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.250  -2.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.219  -1.394   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.695   0.070   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.287  -1.715   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.317  -0.570   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.846  -4.324   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.876  -3.179   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.894  -1.394   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.400  -1.715   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20    8   21                                                       
CONECT   21   20                                                            
CONECT   22    7   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0251535
HETATM    1  C1  UNL     1       1.669  -2.011  -1.279  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.493  -1.478   0.090  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.686  -0.042   0.280  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.958   0.489   0.446  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.188  -0.295   0.366  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.285   0.361   0.559  1.00  0.00           O  
HETATM    7  O2  UNL     1       4.324  -1.624   0.113  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.514  -2.359   0.038  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.130   1.831   0.670  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.126   2.701   0.743  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.854   2.224   0.582  1.00  0.00           C  
HETATM   12  N2  UNL     1      -0.302   2.893   0.583  1.00  0.00           N  
HETATM   13  C9  UNL     1      -1.295   2.014   0.354  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.661   2.150   0.224  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.448   1.065  -0.048  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.825   1.246  -0.171  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.438   2.504  -0.029  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.895  -0.210  -0.202  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.769  -1.237  -0.478  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.400  -2.562  -0.672  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.526  -0.349  -0.070  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.750   0.734   0.202  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.623   0.863   0.350  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.721  -2.543  -1.560  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.879  -1.206  -2.045  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.460  -2.770  -1.423  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.637  -1.922   0.682  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.346  -1.972   0.696  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.838  -2.364  -1.033  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.352  -1.875   0.586  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.374  -3.405   0.408  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.263   3.755   0.921  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.478   3.910   0.727  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.062   3.149   0.350  1.00  0.00           H  
HETATM   35  H12 UNL     1      -6.535   2.399  -0.143  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.012   3.267  -0.716  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.286   2.876   1.030  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.352  -2.615  -1.024  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.462  -3.180   0.255  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.067  -3.087  -1.403  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.158  -1.324  -0.209  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    4   23
CONECT    4    5    9
CONECT    5    6    6    7
CONECT    7    8
CONECT    8   29   30   31
CONECT    9   10   10
CONECT   10   11   32
CONECT   11   12   23   23
CONECT   12   13   33
CONECT   13   14   14   22
CONECT   14   15   34
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   35   36   37
CONECT   18   19   21
CONECT   19   20
CONECT   20   38   39   40
CONECT   21   22   22   41
CONECT   22   23
END

HMDB0251535
     RDKit          3D
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate
 41 43  0  0  0  0  0  0  0  0999 V2000
    1.6690   -2.0106   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.4779    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.0422    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.4892    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -0.2946    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    0.3607    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.6243    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -2.3588    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    1.8306    0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    2.7010    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    2.2237    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    2.8926    0.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.0143    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    2.1503    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.0652   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245    1.2462   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    2.5040   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.2096   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -1.2372   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -2.5623   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.3487   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.7339    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.8626    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -2.5433   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -1.2057   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -2.7703   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -1.9216    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.9719    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -2.3644   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -1.8755    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -3.4046    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    3.7553    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    3.9096    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    3.1491    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353    2.3988   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123    3.2665   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    2.8756    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -2.6150   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -3.1795    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -3.0867   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -1.3243   -0.2087 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
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23  3  1  0
 23 11  2  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 6,7-dimethoxy-4-ethyl-b-carboline-3-carboxylate	Generator
Methyl 6,7-dimethoxy-4-ethyl-b-carboline-3-carboxylic acid	Generator
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylic acid	Generator
Methyl 6,7-dimethoxy-4-ethyl-β-carboline-3-carboxylate	Generator
Methyl 6,7-dimethoxy-4-ethyl-β-carboline-3-carboxylic acid	Generator
Methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid	HMDB

Chemical Formula

C₁₇H₁₈N₂O₄

Average Molecular Weight

314.341

Monoisotopic Molecular Weight

314.126657068

IUPAC Name

methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

Traditional Name

DMCM

CAS Registry Number

Not Available

SMILES

CCC1=C2C(NC3=CC(OC)=C(OC)C=C23)=CN=C1C(=O)OC

InChI Identifier

InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3

InChI Key

GADIKQPUNWAMEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Indole
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Anisole
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Pyrrole
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	3.18	ALOGPS
logP	2.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	3.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.54 m³·mol⁻¹	ChemAxon
Polarizability	33.84 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
DeepCCS	[M-2H]-	211.321	30932474
DeepCCS	[M+Na]+	186.886	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	170.2	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	179.2	32859911
AllCCS	[M+Na-2H]-	178.9	32859911
AllCCS	[M+HCOO]-	178.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate	CCC1=C2C(NC3=CC(OC)=C(OC)C=C23)=CN=C1C(=O)OC	3245.4	Standard polar	33892256
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate	CCC1=C2C(NC3=CC(OC)=C(OC)C=C23)=CN=C1C(=O)OC	2865.7	Standard non polar	33892256
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate	CCC1=C2C(NC3=CC(OC)=C(OC)C=C23)=CN=C1C(=O)OC	2980.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate,1TMS,isomer #1	CCC1=C(C(=O)OC)N=CC2=C1C1=CC(OC)=C(OC)C=C1N2[Si](C)(C)C	2999.9	Semi standard non polar	33892256
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate,1TMS,isomer #1	CCC1=C(C(=O)OC)N=CC2=C1C1=CC(OC)=C(OC)C=C1N2[Si](C)(C)C	2737.6	Standard non polar	33892256
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate,1TMS,isomer #1	CCC1=C(C(=O)OC)N=CC2=C1C1=CC(OC)=C(OC)C=C1N2[Si](C)(C)C	3666.5	Standard polar	33892256
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate,1TBDMS,isomer #1	CCC1=C(C(=O)OC)N=CC2=C1C1=CC(OC)=C(OC)C=C1N2[Si](C)(C)C(C)(C)C	3107.2	Semi standard non polar	33892256
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate,1TBDMS,isomer #1	CCC1=C(C(=O)OC)N=CC2=C1C1=CC(OC)=C(OC)C=C1N2[Si](C)(C)C(C)(C)C	2931.5	Standard non polar	33892256
Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate,1TBDMS,isomer #1	CCC1=C(C(=O)OC)N=CC2=C1C1=CC(OC)=C(OC)C=C1N2[Si](C)(C)C(C)(C)C	3655.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0090000000-c926797779cb4c4d0a9c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate 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 - Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate 10V, Positive-QTOF	splash10-014i-0039000000-c7e6f5785b5fbbf6beb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate 20V, Positive-QTOF	splash10-0159-0096000000-800404e66a9b4e9e780c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate 40V, Positive-QTOF	splash10-004r-0090000000-965faf1bc58b8e4b88fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate 10V, Negative-QTOF	splash10-03e9-0069000000-8e35e78ba178d97a15c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate 20V, Negative-QTOF	splash10-0gwr-0090000000-bee8dc6ed00a49e27e8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate 40V, Negative-QTOF	splash10-000i-0190000000-b8458c47736659fe8951	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

94746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104999

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate (HMDB0251535)

MOL for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

3D MOL for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

3D SDF for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

3D-SDF for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

PDB for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

3D PDB for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

SMILES for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

INCHI for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

Structure for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

3D Structure for HMDB0251535 (Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra