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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:48:46 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036650

Secondary Accession Numbers

HMDB36650

Metabolite Identification

Common Name

Sinalbin A

Description

Sinalbin A belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Sinalbin A has been detected, but not quantified in, several different foods, such as watercresses (Rorippa nasturtium-aquaticum), brassicas, radishes (Raphanus sativus), mustard, and herbs and spices. This could make sinalbin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sinalbin A.

Structure

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

HMDB0036650
     RDKit          3D
Sinalbin A
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.3509    3.2559    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    2.0849    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.8430    0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    0.2374    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.9903   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -1.1105   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -2.0767   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.9247   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.7420   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    0.2401    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    0.0597    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -1.9772   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -1.4748   -0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.4331   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -0.0127   -1.0509 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.4900    0.4223    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    1.0127   -2.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.6671    0.6123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    3.0481   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    4.1114    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    3.5449    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.9915   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -2.6795   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -0.6304   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.1535    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -2.5073   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.7995    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    1.4643    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.4096    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -0.2045    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 11  3  1  0
 18  4  1  0
 11  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
M  END


  Mrv0541 02241215202D          

 18 20  0  0  0  0            999 V2000
   -2.3697    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.1766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    1.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    0.2544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    0.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  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
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036650

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C2=C(CN=C(S2)S(C)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3

> <INCHI_KEY>
IVCVQRJWYKCARE-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O2S2

> <MOLECULAR_WEIGHT>
280.366

> <EXACT_MASS>
280.034019018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.756944242866986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methanesulfinyl-9-methoxy-4H,9H-[1,3]thiazino[6,5-b]indole

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.446711901333333

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0990334557019734

> <JCHEM_POLAR_SURFACE_AREA>
43.59

> <JCHEM_REFRACTIVITY>
76.66149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methanesulfinyl-9-methoxy-4H-[1,3]thiazino[6,5-b]indole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036650
     RDKit          3D
Sinalbin A
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.3509    3.2559    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    2.0849    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.8430    0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    0.2374    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.9903   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -1.1105   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -2.0767   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.9247   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.7420   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    0.2401    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    0.0597    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -1.9772   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -1.4748   -0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.4331   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -0.0127   -1.0509 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.4900    0.4223    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    1.0127   -2.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.6671    0.6123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    3.0481   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    4.1114    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    3.5449    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.9915   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -2.6795   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -0.6304   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.1535    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -2.5073   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.7995    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    1.4643    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.4096    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -0.2045    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 11  3  1  0
 18  4  1  0
 11  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.423   2.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.963   0.998   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.954  -0.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.402   0.163   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.160  -0.795   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.103   0.097   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.491  -0.330   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.671   0.899   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.225   2.351   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.720   2.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.340   1.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.977   1.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.987   2.716   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       4.058   0.475   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       4.504  -0.974   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.963   1.382   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.188  -2.075   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.297  -2.716   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12    4   11   13                                                  
CONECT   13    1   12                                                       
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0036650
HETATM    1  C1  UNL     1      -1.351   3.256   0.461  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.132   2.085   1.217  1.00  0.00           O  
HETATM    3  N1  UNL     1      -0.994   0.843   0.670  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.152   0.237   0.417  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.116  -0.990  -0.125  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.509  -1.111  -0.194  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.386  -2.077  -0.630  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.755  -1.925  -0.580  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.276  -0.742  -0.066  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.408   0.240   0.377  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.021   0.060   0.314  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.902  -1.977  -0.536  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.173  -1.475  -0.864  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.748  -0.433  -0.501  1.00  0.00           C  
HETATM   15  S1  UNL     1       4.357  -0.013  -1.051  1.00  0.00           S  
HETATM   16  C12 UNL     1       5.490   0.422   0.247  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.397   1.013  -2.144  1.00  0.00           O  
HETATM   18  S2  UNL     1       1.885   0.667   0.612  1.00  0.00           S  
HETATM   19  H1  UNL     1      -1.153   3.048  -0.600  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.734   4.111   0.837  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.419   3.545   0.654  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.976  -2.991  -1.027  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.453  -2.680  -0.920  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.362  -0.630  -0.030  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.790   1.153   0.774  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.509  -2.507  -1.456  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.963  -2.800   0.242  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.834   1.464   0.086  1.00  0.00           H  
HETATM   29  H11 UNL     1       5.022   0.410   1.252  1.00  0.00           H  
HETATM   30  H12 UNL     1       6.405  -0.205   0.220  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4   11
CONECT    4    5    5   18
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   12   13   26   27
CONECT   13   14   14
CONECT   14   15   18
CONECT   15   16   17   17
CONECT   16   28   29   30
END

HMDB0036650
     RDKit          3D
Sinalbin A
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.3509    3.2559    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    2.0849    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.8430    0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    0.2374    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.9903   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -1.1105   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -2.0767   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.9247   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.7420   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    0.2401    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    0.0597    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -1.9772   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -1.4748   -0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.4331   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -0.0127   -1.0509 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.4900    0.4223    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    1.0127   -2.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.6671    0.6123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    3.0481   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    4.1114    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    3.5449    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.9915   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -2.6795   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -0.6304   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.1535    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -2.5073   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.7995    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    1.4643    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.4096    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -0.2045    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 11  3  1  0
 18  4  1  0
 11  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methanesulphinyl-9-methoxy-4H,9H-[1,3]thiazino[6,5-b]indole	HMDB
Sinalbin a	MeSH

Chemical Formula

C₁₂H₁₂N₂O₂S₂

Average Molecular Weight

280.366

Monoisotopic Molecular Weight

280.034019018

IUPAC Name

2-methanesulfinyl-9-methoxy-4H,9H-[1,3]thiazino[6,5-b]indole

Traditional Name

2-methanesulfinyl-9-methoxy-4H-[1,3]thiazino[6,5-b]indole

CAS Registry Number

Not Available

SMILES

CON1C2=C(CN=C(S2)S(C)=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3

InChI Key

IVCVQRJWYKCARE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aryl thioether
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Sulfoxide
Sulfinyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036650)
Cytoplasm (HMDB: HMDB0036650)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036650)

Source

Exogenous

Food

Food (HMDB: HMDB0036650)

Baking good

Condiment

Mustard (FooDB: FOOD00654)

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

Brassica

Brassicas (FooDB: FOOD00857)

Herb and spice

Herb

Watercress (FooDB: FOOD00158)

Spice

White mustard (FooDB: FOOD00413)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036650)

Not Available

Nutrient (HMDB: HMDB0036650)

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
Water Solubility	0.94 g/L	ALOGPS
logP	1.5	ALOGPS
logP	1.45	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.66 m³·mol⁻¹	ChemAxon
Polarizability	28.76 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
DarkChem	[M+H]+	160.748	31661259
DarkChem	[M-H]-	160.215	31661259
DeepCCS	[M-2H]-	185.089	30932474
DeepCCS	[M+Na]+	160.268	30932474
AllCCS	[M+H]+	159.7	32859911
AllCCS	[M+H-H2O]+	156.1	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	164.0	32859911
AllCCS	[M-H]-	160.8	32859911
AllCCS	[M+Na-2H]-	160.4	32859911
AllCCS	[M+HCOO]-	160.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sinalbin A	CON1C2=C(CN=C(S2)S(C)=O)C2=CC=CC=C12	3504.7	Standard polar	33892256
Sinalbin A	CON1C2=C(CN=C(S2)S(C)=O)C2=CC=CC=C12	2338.1	Standard non polar	33892256
Sinalbin A	CON1C2=C(CN=C(S2)S(C)=O)C2=CC=CC=C12	2555.2	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 - Sinalbin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-029i-5890000000-013ef5580e62694667a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinalbin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinalbin A 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 - Sinalbin A 10V, Positive-QTOF	splash10-001i-0190000000-d87c802ee72b945ada3e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 20V, Positive-QTOF	splash10-001i-1290000000-27fc0419ac5b5f69324e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 40V, Positive-QTOF	splash10-03di-4940000000-c5f75b9b9498dfa6a5d4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 10V, Negative-QTOF	splash10-004i-0090000000-677ca180d770d8ad868d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 20V, Negative-QTOF	splash10-000i-9100000000-960b612c3b1dd3210554	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 40V, Negative-QTOF	splash10-000i-1910000000-d43fe35e007734ed41ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 10V, Positive-QTOF	splash10-001i-0090000000-af73e3c90a72ef767ce8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 20V, Positive-QTOF	splash10-001i-0090000000-fda786a5dc00ef391ed8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 40V, Positive-QTOF	splash10-004i-1790000000-002fa589a86b74d50f48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 10V, Negative-QTOF	splash10-004j-0090000000-047ac4e871587a6dfff9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 20V, Negative-QTOF	splash10-002b-2980000000-5a3babe03d5968a1527b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinalbin A 40V, Negative-QTOF	splash10-0005-6970000000-e583061b6383baebecdc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015575

KNApSAcK ID

C00037823

Chemspider ID

8835766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10660412

PDB ID

Not Available

ChEBI ID

173993

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 Sinalbin A (HMDB0036650)

MOL for HMDB0036650 (Sinalbin A)

3D MOL for HMDB0036650 (Sinalbin A)

3D SDF for HMDB0036650 (Sinalbin A)

3D-SDF for HMDB0036650 (Sinalbin A)

PDB for HMDB0036650 (Sinalbin A)

3D PDB for HMDB0036650 (Sinalbin A)

SMILES for HMDB0036650 (Sinalbin A)

INCHI for HMDB0036650 (Sinalbin A)

Structure for HMDB0036650 (Sinalbin A)

3D Structure for HMDB0036650 (Sinalbin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra