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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:36:20 UTC

Update Date

2021-09-26 22:57:22 UTC

HMDB ID

HMDB0247602

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Methoxyellipticine

Description

9-Methoxyellipticine belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review a significant number of articles have been published on 9-Methoxyellipticine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-methoxyellipticine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Methoxyellipticine 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

HMDB0247602
     RDKit          3D
9-Methoxyellipticine
 37 40  0  0  0  0  0  0  0  0999 V2000
    5.8458    0.1502   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.2821   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.0743   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.2706    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -0.4813    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.3534    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.5066    2.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.2779    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.3165    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.6509    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -0.0274    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.0611    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    0.2163   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    0.5223   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.5622   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.2908   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3237   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.6600   -2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.0360    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.0033    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.2017   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -0.7836   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595    0.0369   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489    1.0545   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.3894    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -0.7548    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -0.7654    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -1.0548    3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.2548    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -1.4828    2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.3078    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    0.1892   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.8091   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.5796   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -0.1612   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.9394   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    0.4656   -1.8814 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 20  6  1  0
 19  8  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
M  END


  Mrv1533004171523392D          

 21 24  0  0  0  0            999 V2000
    1.4650   -3.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -3.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -1.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -3.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -3.2069    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247602

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3

> <INCHI_KEY>
BKRMCDAOAQWNTG-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O

> <MOLECULAR_WEIGHT>
276.339

> <EXACT_MASS>
276.126263143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.40136942849198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.731861532000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.118742707706463

> <JCHEM_PKA_STRONGEST_BASIC>
5.884887677744375

> <JCHEM_POLAR_SURFACE_AREA>
37.91

> <JCHEM_REFRACTIVITY>
84.3111

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methoxyellipticine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247602
     RDKit          3D
9-Methoxyellipticine
 37 40  0  0  0  0  0  0  0  0999 V2000
    5.8458    0.1502   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.2821   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.0743   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.2706    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -0.4813    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.3534    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.5066    2.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.2779    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.3165    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.6509    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -0.0274    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.0611    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    0.2163   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    0.5223   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.5622   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.2908   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3237   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.6600   -2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.0360    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.0033    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.2017   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -0.7836   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595    0.0369   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489    1.0545   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.3894    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -0.7548    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -0.7654    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -1.0548    3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.2548    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -1.4828    2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.3078    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    0.1892   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.8091   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.5796   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -0.1612   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.9394   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    0.4656   -1.8814 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 20  6  1  0
 19  8  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.735  -6.954   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.268  -7.098   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.159  -5.842   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.517  -4.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.409  -3.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.942  -3.331   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.075  -2.288   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.417  -3.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.876  -2.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.180  -1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.032  -3.569   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.491  -3.077   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.647  -4.094   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      14.344  -5.604   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.884  -6.096   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.729  -5.078   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.269  -5.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.966  -7.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.114  -4.553   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.584  -4.730   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.693  -5.986   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    8   20                                                  
CONECT   20   19    6   21                                                  
CONECT   21   20    3                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0247602
HETATM    1  C1  UNL     1       5.846   0.150  -1.061  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.514   0.282  -1.431  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.485   0.074  -0.517  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.795  -0.271   0.788  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.777  -0.481   1.713  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.456  -0.353   1.357  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.335  -0.507   2.064  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.738  -0.278   1.287  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.086  -0.317   1.567  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.616  -0.651   2.914  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.935  -0.027   0.528  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.295  -0.061   0.783  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.208   0.216  -0.212  1.00  0.00           C  
HETATM   14  N2  UNL     1      -4.760   0.522  -1.442  1.00  0.00           N  
HETATM   15  C12 UNL     1      -3.418   0.562  -1.719  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.483   0.291  -0.749  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.127   0.324  -1.006  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.607   0.660  -2.327  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.240   0.036   0.022  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.136  -0.003   0.034  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.161   0.202  -0.871  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.055  -0.784  -0.476  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.459   0.037  -1.994  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.149   1.054  -0.481  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.809  -0.389   1.142  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.017  -0.755   2.748  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.256  -0.765   3.074  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.817  -1.055   3.570  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.037   0.255   3.392  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.377  -1.483   2.849  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.650  -0.308   1.774  1.00  0.00           H  
HETATM   32  H11 UNL     1      -6.275   0.189  -0.009  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.154   0.809  -2.711  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.038   1.580  -2.297  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.031  -0.161  -2.800  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.390   0.939  -3.057  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.958   0.466  -1.881  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   20
CONECT    7    8   27
CONECT    8    9    9   19
CONECT    9   10   11
CONECT   10   28   29   30
CONECT   11   12   12   16
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   14   15
CONECT   15   16   16   33
CONECT   16   17
CONECT   17   18   19   19
CONECT   18   34   35   36
CONECT   19   20
CONECT   20   21   21
CONECT   21   37
END

HMDB0247602
     RDKit          3D
9-Methoxyellipticine
 37 40  0  0  0  0  0  0  0  0999 V2000
    5.8458    0.1502   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.2821   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.0743   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.2706    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -0.4813    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.3534    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.5066    2.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.2779    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.3165    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.6509    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -0.0274    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.0611    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085    0.2163   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    0.5223   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.5622   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.2908   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3237   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.6600   -2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.0360    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -0.0033    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.2017   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -0.7836   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595    0.0369   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489    1.0545   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.3894    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -0.7548    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -0.7654    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -1.0548    3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.2548    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -1.4828    2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.3078    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    0.1892   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.8091   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.5796   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -0.1612   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.9394   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    0.4656   -1.8814 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 20  6  1  0
 19  8  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Methoxyellipticine lactate (1:1)	HMDB
9-Methoxyellipticine lactate	HMDB
9-Methoxyellipticine hydrochloride	HMDB

Chemical Formula

C₁₈H₁₆N₂O

Average Molecular Weight

276.339

Monoisotopic Molecular Weight

276.126263143

IUPAC Name

9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole

Traditional Name

9-methoxyellipticine

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1

InChI Identifier

InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3

InChI Key

BKRMCDAOAQWNTG-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
Isoquinoline
Indole
Anisole
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Pyrrole
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
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)

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	4.42	ALOGPS
logP	3.73	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	5.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.31 m³·mol⁻¹	ChemAxon
Polarizability	31.4 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	173.09	30932474
DeepCCS	[M-H]-	170.732	30932474
DeepCCS	[M-2H]-	203.618	30932474
DeepCCS	[M+Na]+	179.183	30932474
AllCCS	[M+H]+	167.4	32859911
AllCCS	[M+H-H2O]+	164.0	32859911
AllCCS	[M+NH4]+	170.5	32859911
AllCCS	[M+Na]+	171.4	32859911
AllCCS	[M-H]-	169.2	32859911
AllCCS	[M+Na-2H]-	168.2	32859911
AllCCS	[M+HCOO]-	167.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Methoxyellipticine	COC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1	3970.0	Standard polar	33892256
9-Methoxyellipticine	COC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1	2849.4	Standard non polar	33892256
9-Methoxyellipticine	COC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1	3227.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Methoxyellipticine,1TMS,isomer #1	COC1=CC=C2C(=C1)C1=C(C)C3=CN=CC=C3C(C)=C1N2[Si](C)(C)C	3132.4	Semi standard non polar	33892256
9-Methoxyellipticine,1TMS,isomer #1	COC1=CC=C2C(=C1)C1=C(C)C3=CN=CC=C3C(C)=C1N2[Si](C)(C)C	2642.1	Standard non polar	33892256
9-Methoxyellipticine,1TMS,isomer #1	COC1=CC=C2C(=C1)C1=C(C)C3=CN=CC=C3C(C)=C1N2[Si](C)(C)C	3217.7	Standard polar	33892256
9-Methoxyellipticine,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C1=C(C)C3=CN=CC=C3C(C)=C1N2[Si](C)(C)C(C)(C)C	3302.1	Semi standard non polar	33892256
9-Methoxyellipticine,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C1=C(C)C3=CN=CC=C3C(C)=C1N2[Si](C)(C)C(C)(C)C	2821.9	Standard non polar	33892256
9-Methoxyellipticine,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C1=C(C)C3=CN=CC=C3C(C)=C1N2[Si](C)(C)C(C)(C)C	3278.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Methoxyellipticine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-0290000000-20668e631559c1da2d07	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Methoxyellipticine 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 - 9-Methoxyellipticine 10V, Positive-QTOF	splash10-004i-0090000000-8018380780ff0ab3c0d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methoxyellipticine 20V, Positive-QTOF	splash10-004i-0090000000-8018380780ff0ab3c0d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methoxyellipticine 40V, Positive-QTOF	splash10-0032-0290000000-12fa917d7d0316f58ad2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methoxyellipticine 10V, Negative-QTOF	splash10-004i-0090000000-2d992a3c6212e763fa4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methoxyellipticine 20V, Negative-QTOF	splash10-004i-0090000000-a52302bd80b32af2900e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Methoxyellipticine 40V, Negative-QTOF	splash10-0a6s-0090000000-0e152fcf19122d8fbf6d	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

C00038341

Chemspider ID

65423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72512

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 9-Methoxyellipticine (HMDB0247602)

MOL for HMDB0247602 (9-Methoxyellipticine)

3D MOL for HMDB0247602 (9-Methoxyellipticine)

3D SDF for HMDB0247602 (9-Methoxyellipticine)

3D-SDF for HMDB0247602 (9-Methoxyellipticine)

PDB for HMDB0247602 (9-Methoxyellipticine)

3D PDB for HMDB0247602 (9-Methoxyellipticine)

SMILES for HMDB0247602 (9-Methoxyellipticine)

INCHI for HMDB0247602 (9-Methoxyellipticine)

Structure for HMDB0247602 (9-Methoxyellipticine)

3D Structure for HMDB0247602 (9-Methoxyellipticine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra