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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:26:27 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039082

Secondary Accession Numbers

HMDB39082

Metabolite Identification

Common Name

Camelinin

Description

Camelinin belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). Camelinin has been detected, but not quantified in, fats and oils. This could make camelinin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Camelinin.

Structure

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

HMDB0039082
     RDKit          3D
Camelinin
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.8740    1.6750    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    1.3876    1.3940 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4540    2.3211    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.3384    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -0.5633   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.9956   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -2.3514    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -1.4506    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -1.6264   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -0.7859   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.6493   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    1.5521   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    1.2484    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675    2.1562   -0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173    1.6876   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    1.2516    0.4459 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    2.7728    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    1.2494   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122    1.1806    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -0.5632    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -0.9837    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.3713   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    0.1053   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -2.2094   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -2.6596    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -3.3841    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -2.3179    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.3948    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.6795    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -2.6599   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -1.2650   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -0.9813   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -1.0810   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.9086   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.7766    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    2.6406   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.3695   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    0.1992   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    1.3688    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
M  END


  Mrv0541 05061310502D          

 16 15  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 15 12  2  0  0  0  0
 16  1  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039082

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCCCCCCCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NOS2/c1-16(14)11-9-7-5-3-2-4-6-8-10-13-12-15/h2-11H2,1H3

> <INCHI_KEY>
BULCNSNGNSSTBP-UHFFFAOYSA-N

> <FORMULA>
C12H23NOS2

> <MOLECULAR_WEIGHT>
261.447

> <EXACT_MASS>
261.122105743

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.845017761986455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-10-methanesulfinyldecane

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
2.8871830810000003

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.766915416593993

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
77.17370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-10-methanesulfinyldecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039082
     RDKit          3D
Camelinin
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.8740    1.6750    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    1.3876    1.3940 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4540    2.3211    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.3384    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -0.5633   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.9956   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -2.3514    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -1.4506    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -1.6264   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -0.7859   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.6493   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    1.5521   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    1.2484    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675    2.1562   -0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173    1.6876   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    1.2516    0.4459 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    2.7728    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    1.2494   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122    1.1806    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -0.5632    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -0.9837    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.3713   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    0.1053   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -2.2094   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -2.6596    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -3.3841    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -2.3179    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.3948    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.6795    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -2.6599   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -1.2650   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -0.9813   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -1.0810   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.9086   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.7766    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    2.6406   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.3695   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    0.1992   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    1.3688    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.671   0.770   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      17.338  -0.770   0.000  0.00  0.00           S+0
HETATM   16  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   16                                                       
CONECT   12   13   15                                                       
CONECT   13   10   12                                                       
CONECT   14   16                                                            
CONECT   15   12                                                            
CONECT   16    1   11   14                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0039082
HETATM    1  C1  UNL     1      -4.874   1.675   0.104  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.641   1.388   1.394  1.00  0.00           S  
HETATM    3  O1  UNL     1      -2.454   2.321   1.186  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.101  -0.338   1.284  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.508  -0.563  -0.075  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.043  -1.996  -0.214  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.012  -2.351   0.793  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.210  -1.451   0.663  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.772  -1.626  -0.695  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.040  -0.786  -0.904  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.663   0.649  -0.717  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.822   1.552  -0.958  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.934   1.248   0.005  1.00  0.00           C  
HETATM   14  N1  UNL     1       5.067   2.156  -0.212  1.00  0.00           N  
HETATM   15  C12 UNL     1       6.217   1.688  -0.063  1.00  0.00           C  
HETATM   16  S2  UNL     1       7.685   1.252   0.446  1.00  0.00           S  
HETATM   17  H1  UNL     1      -5.037   2.773   0.018  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.563   1.249  -0.869  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.812   1.181   0.465  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.366  -0.563   2.073  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.992  -0.984   1.381  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.323  -0.371  -0.811  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.691   0.105  -0.341  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.748  -2.209  -1.236  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.939  -2.660   0.002  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.634  -3.384   0.582  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.365  -2.318   1.825  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.130  -0.395   0.860  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.912  -1.679   1.487  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.982  -2.660  -0.984  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.007  -1.265  -1.433  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.463  -0.981  -1.908  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.806  -1.081  -0.154  1.00  0.00           H  
HETATM   34  H18 UNL     1       0.764   0.909  -1.316  1.00  0.00           H  
HETATM   35  H19 UNL     1       1.349   0.777   0.367  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.535   2.641  -0.910  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.172   1.370  -2.018  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.267   0.199  -0.163  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.580   1.369   1.046  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   15
CONECT   15   16   16
END

HMDB0039082
     RDKit          3D
Camelinin
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.8740    1.6750    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    1.3876    1.3940 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4540    2.3211    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.3384    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -0.5633   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.9956   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -2.3514    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -1.4506    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -1.6264   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -0.7859   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.6493   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    1.5521   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    1.2484    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0675    2.1562   -0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173    1.6876   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    1.2516    0.4459 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    2.7728    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    1.2494   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122    1.1806    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -0.5632    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -0.9837    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.3713   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    0.1053   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -2.2094   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -2.6596    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -3.3841    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -2.3179    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.3948    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.6795    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -2.6599   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -1.2650   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -0.9813   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -1.0810   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.9086   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.7766    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    2.6406   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.3695   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    0.1992   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    1.3688    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-isothiocyanato-10-(Methylsulfinyl)decane, 9ci	HMDB
10-(Methylsulfinyl)decyl isothiocyanate	HMDB
1-Isothiocyanato-10-methanesulphinyldecane	Generator

Chemical Formula

C₁₂H₂₃NOS₂

Average Molecular Weight

261.447

Monoisotopic Molecular Weight

261.122105743

IUPAC Name

1-isothiocyanato-10-methanesulfinyldecane

Traditional Name

1-isothiocyanato-10-methanesulfinyldecane

CAS Registry Number

75272-83-2

SMILES

CS(=O)CCCCCCCCCCN=C=S

InChI Identifier

InChI=1S/C12H23NOS2/c1-16(14)11-9-7-5-3-2-4-6-8-10-13-12-15/h2-11H2,1H3

InChI Key

BULCNSNGNSSTBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Sulfoxide
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039082)

Cellular substructure

Membrane (HMDB: HMDB0039082)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039082)

Source

Exogenous

Food

Food (HMDB: HMDB0039082)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0039082)

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	15.14 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	4.01	ALOGPS
logP	2.89	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	77.17 m³·mol⁻¹	ChemAxon
Polarizability	31.85 Å³	ChemAxon
Number of Rings	0	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]+	160.993	31661259
DarkChem	[M-H]-	159.112	31661259
DeepCCS	[M+H]+	160.115	30932474
DeepCCS	[M-H]-	157.462	30932474
DeepCCS	[M-2H]-	193.415	30932474
DeepCCS	[M+Na]+	169.077	30932474
AllCCS	[M+H]+	161.4	32859911
AllCCS	[M+H-H2O]+	158.3	32859911
AllCCS	[M+NH4]+	164.2	32859911
AllCCS	[M+Na]+	165.1	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	167.1	32859911
AllCCS	[M+HCOO]-	168.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camelinin	CS(=O)CCCCCCCCCCN=C=S	3030.7	Standard polar	33892256
Camelinin	CS(=O)CCCCCCCCCCN=C=S	2183.8	Standard non polar	33892256
Camelinin	CS(=O)CCCCCCCCCCN=C=S	2182.7	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 - Camelinin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r2-9610000000-da296691d9450ffbdf0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelinin 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 - Camelinin 10V, Positive-QTOF	splash10-03di-0290000000-b4fd2b5475b5a57a0440	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 20V, Positive-QTOF	splash10-0w4j-3980000000-7532f54d0a7ae57753f1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 40V, Positive-QTOF	splash10-052u-9700000000-91963f01f4ce4e6e02c6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 10V, Negative-QTOF	splash10-03di-9140000000-93c16b55dde81a89dba9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 20V, Negative-QTOF	splash10-03di-9000000000-1a5bfe01da138095577b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 40V, Negative-QTOF	splash10-08fr-9000000000-45a5d90976cf013896db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 10V, Negative-QTOF	splash10-0a4i-9000000000-286b63d3516de7d14a12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 20V, Negative-QTOF	splash10-03di-9000000000-ec318f89e077697fa626	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 40V, Negative-QTOF	splash10-01ox-9000000000-d057a8cda50b031fdbaf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 10V, Positive-QTOF	splash10-03dj-2960000000-f8b31f0a2fd3e0e98362	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 20V, Positive-QTOF	splash10-0002-9630000000-31e8f1f20c8282b0d951	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelinin 40V, Positive-QTOF	splash10-0ab9-9100000000-52fb92dfb4a2057372e4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018584

KNApSAcK ID

C00054765

Chemspider ID

8032225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9856525

PDB ID

Not Available

ChEBI ID

174436

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874061

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 Camelinin (HMDB0039082)

MOL for HMDB0039082 (Camelinin)

3D MOL for HMDB0039082 (Camelinin)

3D SDF for HMDB0039082 (Camelinin)

3D-SDF for HMDB0039082 (Camelinin)

PDB for HMDB0039082 (Camelinin)

3D PDB for HMDB0039082 (Camelinin)

SMILES for HMDB0039082 (Camelinin)

INCHI for HMDB0039082 (Camelinin)

Structure for HMDB0039082 (Camelinin)

3D Structure for HMDB0039082 (Camelinin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra