Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:47:26 UTC

Update Date

2021-09-26 23:13:15 UTC

HMDB ID

HMDB0257105

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ramosetron

Description

6-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review very few articles have been published on 6-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ramosetron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ramosetron 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

HMDB0257105
     RDKit          3D
Ramosetron
 38 41  0  0  0  0  0  0  0  0999 V2000
    3.1953    1.7359    2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    0.9486    1.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.8047    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.0149   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.4375   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -1.1397   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -0.0604   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.5654    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -1.1510    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -0.2388    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.3671    1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    1.0929    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    0.9318   -1.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    0.1166   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -0.4588   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.3589   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121   -1.1338   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -1.3232   -1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.7071   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    0.0662   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    0.2510    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.1846    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    2.6904    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    1.9794    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.2544    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    1.0670   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.2601    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -1.3131    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -1.2671    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -2.1552    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567    1.6641    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    1.3758   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -1.5720   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.0482   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.6102   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -1.9375   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -0.8483   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.5507    0.5937 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 15  7  1  0
 21 16  1  0
 14 10  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

  Mrv1533004241522042D          

 21 24  0  0  0  0            999 V2000
    6.0100    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   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
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257105

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C(=O)C2CCC3=C(C2)NC=N3)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)

> <INCHI_KEY>
NTHPAPBPFQJABD-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O

> <MOLECULAR_WEIGHT>
279.343

> <EXACT_MASS>
279.137162179

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.992050415407014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.2444612453333335

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.15329770229777

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.673565768667512

> <JCHEM_PKA_STRONGEST_BASIC>
6.364664816728888

> <JCHEM_POLAR_SURFACE_AREA>
50.68

> <JCHEM_REFRACTIVITY>
82.1429

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-methylindole-3-carbonyl)-4,5,6,7-tetrahydro-3H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257105
     RDKit          3D
Ramosetron
 38 41  0  0  0  0  0  0  0  0999 V2000
    3.1953    1.7359    2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    0.9486    1.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.8047    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.0149   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.4375   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -1.1397   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -0.0604   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.5654    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -1.1510    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -0.2388    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.3671    1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    1.0929    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    0.9318   -1.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    0.1166   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -0.4588   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.3589   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121   -1.1338   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -1.3232   -1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.7071   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    0.0662   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    0.2510    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.1846    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    2.6904    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    1.9794    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.2544    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    1.0670   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.2601    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -1.3131    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -1.2671    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -2.1552    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567    1.6641    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    1.3758   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -1.5720   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.0482   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.6102   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -1.9375   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -0.8483   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.5507    0.5937 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 15  7  1  0
 21 16  1  0
 14 10  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      11.219   0.354   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.592   1.761   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.086   2.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.332   4.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.808   5.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.314   6.024   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.345   4.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.869   3.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.362   3.095   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5    2                                                  
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0257105
HETATM    1  C1  UNL     1       3.195   1.736   2.171  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.642   0.949   1.098  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.301   0.805   0.886  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.116  -0.015  -0.226  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.129  -0.438  -0.823  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.109  -1.140  -1.856  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.433  -0.060  -0.242  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.649  -0.565   1.147  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.053  -1.151   1.359  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.066  -0.239   0.733  1.00  0.00           C  
HETATM   11  N2  UNL     1      -5.196   0.367   1.077  1.00  0.00           N  
HETATM   12  C9  UNL     1      -5.654   1.093   0.015  1.00  0.00           C  
HETATM   13  N3  UNL     1      -4.789   0.932  -1.007  1.00  0.00           N  
HETATM   14  C10 UNL     1      -3.811   0.117  -0.577  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.582  -0.459  -1.175  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.377  -0.359  -0.676  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.812  -1.134  -1.719  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.179  -1.323  -1.958  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.077  -0.707  -1.112  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.637   0.066  -0.071  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.287   0.251   0.162  1.00  0.00           C  
HETATM   22  H1  UNL     1       3.139   1.185   3.144  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.675   2.690   2.325  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.241   1.979   1.895  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.519   1.254   1.481  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.531   1.067  -0.182  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.587   0.260   1.917  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.913  -1.313   1.440  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.214  -1.267   2.441  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.128  -2.155   0.901  1.00  0.00           H  
HETATM   31  H10 UNL     1      -6.557   1.664   0.071  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.880   1.376  -1.970  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.656  -1.572  -1.240  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.374  -0.048  -2.174  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.106  -1.610  -2.373  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.524  -1.937  -2.785  1.00  0.00           H  
HETATM   37  H16 UNL     1       6.153  -0.848  -1.290  1.00  0.00           H  
HETATM   38  H17 UNL     1       5.328   0.551   0.594  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   21
CONECT    3    4    4   25
CONECT    4    5   16
CONECT    5    6    6    7
CONECT    7    8   15   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   14   14
CONECT   11   12   12
CONECT   12   13   31
CONECT   13   14   32
CONECT   14   15
CONECT   15   33   34
CONECT   16   17   17   21
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   19   20   37
CONECT   20   21   21   38
END

HMDB0257105
     RDKit          3D
Ramosetron
 38 41  0  0  0  0  0  0  0  0999 V2000
    3.1953    1.7359    2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    0.9486    1.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.8047    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.0149   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.4375   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -1.1397   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -0.0604   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.5654    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -1.1510    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -0.2388    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.3671    1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    1.0929    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    0.9318   -1.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    0.1166   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -0.4588   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.3589   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121   -1.1338   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -1.3232   -1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.7071   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    0.0662   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    0.2510    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.1846    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    2.6904    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    1.9794    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.2544    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    1.0670   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.2601    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -1.3131    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -1.2671    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -2.1552    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567    1.6641    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    1.3758   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -1.5720   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.0482   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.6102   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -1.9375   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -0.8483   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.5507    0.5937 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 15  7  1  0
 21 16  1  0
 14 10  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₇N₃O

Average Molecular Weight

279.343

Monoisotopic Molecular Weight

279.137162179

IUPAC Name

6-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole

Traditional Name

5-(1-methylindole-3-carbonyl)-4,5,6,7-tetrahydro-3H-1,3-benzodiazole

CAS Registry Number

Not Available

SMILES

CN1C=C(C(=O)C2CCC3=C(C2)NC=N3)C2=CC=CC=C12

InChI Identifier

InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)

InChI Key

NTHPAPBPFQJABD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Indole
Aryl ketone
Aryl alkyl ketone
N-methylpyrrole
Substituted pyrrole
Benzenoid
Vinylogous amide
Imidazole
Azole
Pyrrole
Heteroaromatic compound
Ketone
Azacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
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 (HMDB: HMDB0257105)

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	2.21	ALOGPS
logP	2.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.67	ChemAxon
pKa (Strongest Basic)	6.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	82.14 m³·mol⁻¹	ChemAxon
Polarizability	30.99 Å³	ChemAxon
Number of Rings	4	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]-	195.07	30932474
DeepCCS	[M+Na]+	170.635	30932474
AllCCS	[M+H]+	167.7	32859911
AllCCS	[M+H-H2O]+	164.0	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	172.1	32859911
AllCCS	[M-H]-	173.8	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	172.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ramosetron	CN1C=C(C(=O)C2CCC3=C(C2)NC=N3)C2=CC=CC=C12	3978.8	Standard polar	33892256
Ramosetron	CN1C=C(C(=O)C2CCC3=C(C2)NC=N3)C2=CC=CC=C12	2822.7	Standard non polar	33892256
Ramosetron	CN1C=C(C(=O)C2CCC3=C(C2)NC=N3)C2=CC=CC=C12	3126.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ramosetron,1TMS,isomer #1	CN1C=C(C(=O)C2CCC3=C(C2)N([Si](C)(C)C)C=N3)C2=CC=CC=C21	2983.4	Semi standard non polar	33892256
Ramosetron,1TMS,isomer #1	CN1C=C(C(=O)C2CCC3=C(C2)N([Si](C)(C)C)C=N3)C2=CC=CC=C21	2712.0	Standard non polar	33892256
Ramosetron,1TMS,isomer #1	CN1C=C(C(=O)C2CCC3=C(C2)N([Si](C)(C)C)C=N3)C2=CC=CC=C21	3490.8	Standard polar	33892256
Ramosetron,1TBDMS,isomer #1	CN1C=C(C(=O)C2CCC3=C(C2)N([Si](C)(C)C(C)(C)C)C=N3)C2=CC=CC=C21	3185.6	Semi standard non polar	33892256
Ramosetron,1TBDMS,isomer #1	CN1C=C(C(=O)C2CCC3=C(C2)N([Si](C)(C)C(C)(C)C)C=N3)C2=CC=CC=C21	2911.5	Standard non polar	33892256
Ramosetron,1TBDMS,isomer #1	CN1C=C(C(=O)C2CCC3=C(C2)N([Si](C)(C)C(C)(C)C)C=N3)C2=CC=CC=C21	3554.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ramosetron GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-3930000000-9a6e8d8650a58005c490	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramosetron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

4289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4442

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 Ramosetron (HMDB0257105)

MOL for HMDB0257105 (Ramosetron)

3D MOL for HMDB0257105 (Ramosetron)

3D SDF for HMDB0257105 (Ramosetron)

3D-SDF for HMDB0257105 (Ramosetron)

PDB for HMDB0257105 (Ramosetron)

3D PDB for HMDB0257105 (Ramosetron)

SMILES for HMDB0257105 (Ramosetron)

INCHI for HMDB0257105 (Ramosetron)

Structure for HMDB0257105 (Ramosetron)

3D Structure for HMDB0257105 (Ramosetron)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra