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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:58:19 UTC

Update Date

2022-03-07 02:54:42 UTC

HMDB ID

HMDB0035923

Secondary Accession Numbers

HMDB35923

Metabolite Identification

Common Name

Hirsutin

Description

Hirsutin, also known as 8-meso-octyl-NCS, 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). Hirsutin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Hirsutin.

Structure

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

HMDB0035923
     RDKit          3D
Hirsutin
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.5375    1.6219   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276    0.2914    1.1647 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2935   -0.8353    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.3517    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.8272   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -1.4540   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.7968   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.3292    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.2817    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.6600   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402   -0.0007   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    1.1455   -1.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    2.2673   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    3.6991   -0.3079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044    1.2715   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    2.2017   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    2.3485    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -1.2011    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    0.5111    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.0575   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -1.5416   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -1.9387   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -2.4216   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.0501   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -1.5520   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.5559    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.1439    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.1851   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.5620    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.5851    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.9401   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -0.7400   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    0.2686    0.5347 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  2  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
M  END

HMDB0035923
     RDKit          3D
Hirsutin
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.5375    1.6219   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276    0.2914    1.1647 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2935   -0.8353    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.3517    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.8272   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -1.4540   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.7968   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.3292    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.2817    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.6600   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402   -0.0007   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    1.1455   -1.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    2.2673   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    3.6991   -0.3079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044    1.2715   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    2.2017   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    2.3485    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -1.2011    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    0.5111    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.0575   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -1.5416   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -1.9387   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -2.4216   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.0501   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -1.5520   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.5559    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.1439    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.1851   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.5620    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.5851    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.9401   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -0.7400   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    0.2686    0.5347 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  2  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  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       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   0.770   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  N   UNK     0      12.003   0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      14.671  -0.770   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
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   11                                                       
CONECT    9    7   14                                                       
CONECT   10   11   13                                                       
CONECT   11    8   10                                                       
CONECT   12   14                                                            
CONECT   13   10                                                            
CONECT   14    1    9   12                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0035923
HETATM    1  C1  UNL     1      -4.538   1.622  -0.007  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.328   0.291   1.165  1.00  0.00           S  
HETATM    3  O1  UNL     1      -5.294  -0.835   0.806  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.601  -0.352   1.080  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.417  -0.827  -0.298  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.186  -1.454  -0.755  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.116  -0.797  -0.781  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.706  -0.329   0.491  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.092   0.282   0.307  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.085  -0.660  -0.270  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.440  -0.001  -0.424  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.400   1.146  -1.288  1.00  0.00           N  
HETATM   13  C10 UNL     1       4.848   2.267  -0.955  1.00  0.00           C  
HETATM   14  S2  UNL     1       5.125   3.699  -0.308  1.00  0.00           S  
HETATM   15  H1  UNL     1      -5.004   1.272  -0.945  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.612   2.202  -0.184  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.268   2.349   0.442  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.547  -1.201   1.793  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.010   0.511   1.373  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.708   0.058  -0.972  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.292  -1.542  -0.508  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.434  -1.939  -1.775  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.036  -2.422  -0.139  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.172   0.050  -1.546  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.856  -1.552  -1.222  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.117   0.556   0.879  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.793  -1.144   1.207  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.039   1.185  -0.321  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.430   0.562   1.332  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.231  -1.585   0.312  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.783  -0.940  -1.317  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.136  -0.740  -0.906  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.901   0.269   0.535  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   13
CONECT   13   14   14
END

HMDB0035923
     RDKit          3D
Hirsutin
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.5375    1.6219   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276    0.2914    1.1647 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2935   -0.8353    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.3517    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.8272   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -1.4540   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.7968   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.3292    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.2817    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.6600   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402   -0.0007   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    1.1455   -1.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    2.2673   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    3.6991   -0.3079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044    1.2715   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    2.2017   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    2.3485    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -1.2011    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    0.5111    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.0575   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -1.5416   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -1.9387   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -2.4216   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.0501   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -1.5520   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.5559    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.1439    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.1851   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.5620    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.5851    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.9401   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -0.7400   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    0.2686    0.5347 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  2  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-MeSO-octyl-NCS	ChEBI
8-Methylsulfinyloctyl isothiocyanate	ChEBI
8-Methylsulfinyloctyl isothiocyanic acid	Generator
8-Methylsulphinyloctyl isothiocyanate	Generator
8-Methylsulphinyloctyl isothiocyanic acid	Generator
(R)-8-Methylsulfinyloctyl isothiocyanate	HMDB
1-isothiocyanato-8-(Methylsulfinyl)octane	HMDB
8-(Methylsulfinyl)octyl isothiocyanate	HMDB
Hirsutin?	HMDB
8-MITC	MeSH, HMDB
mso Isothiocyanate	MeSH, HMDB
8-Methylsulfinoctyl isothiocyanate	MeSH, HMDB
Hirsutin	ChEBI
8-(Methylsulfinyl)octyl isothiocyanic acid	Generator
8-(Methylsulphinyl)octyl isothiocyanate	Generator
8-(Methylsulphinyl)octyl isothiocyanic acid	Generator

Chemical Formula

C₁₀H₁₉NOS₂

Average Molecular Weight

233.394

Monoisotopic Molecular Weight

233.090805615

IUPAC Name

1-isothiocyanato-8-methanesulfinyloctane

Traditional Name

1-isothiocyanato-8-methanesulfinyloctane

CAS Registry Number

31456-68-5

SMILES

CS(=O)CCCCCCCCN=C=S

InChI Identifier

InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3

InChI Key

BCRXKWOQVFKZAG-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

Cellular substructure

Membrane (HMDB: HMDB0035923)
Cell membrane (HMDB: HMDB0035923)

Source

Exogenous

Exogenous (HMDB: HMDB0035923)

Food

Food (HMDB: HMDB0035923)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035923)

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	0.2 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-3.5	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	9	ChemAxon
Refractivity	67.97 m³·mol⁻¹	ChemAxon
Polarizability	27.59 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	153.109	31661259
DarkChem	[M-H]-	150.247	31661259
DeepCCS	[M+H]+	153.038	30932474
DeepCCS	[M-H]-	150.503	30932474
DeepCCS	[M-2H]-	186.475	30932474
DeepCCS	[M+Na]+	162.071	30932474
AllCCS	[M+H]+	152.5	32859911
AllCCS	[M+H-H2O]+	149.2	32859911
AllCCS	[M+NH4]+	155.6	32859911
AllCCS	[M+Na]+	156.5	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	158.6	32859911
AllCCS	[M+HCOO]-	160.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hirsutin	CS(=O)CCCCCCCCN=C=S	2814.0	Standard polar	33892256
Hirsutin	CS(=O)CCCCCCCCN=C=S	1983.2	Standard non polar	33892256
Hirsutin	CS(=O)CCCCCCCCN=C=S	1957.3	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 - Hirsutin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-9400000000-0b34ac95a923c3977377	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hirsutin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hirsutin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hirsutin LC-ESI-QTOF , positive-QTOF	splash10-01c0-4930000000-d8b9f17863363e342e47	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hirsutin 6V, Positive-QTOF	splash10-001i-0890000000-b1741e582d055bfdc509	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hirsutin 6V, Positive-QTOF	splash10-001i-0890000000-dc3a4a105a0080a47829	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 10V, Positive-QTOF	splash10-001i-1690000000-017926d265914eb6ca68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 20V, Positive-QTOF	splash10-0059-3920000000-41913385715d32e8e284	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 40V, Positive-QTOF	splash10-0bt9-9600000000-5bda8eb1612875afe338	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 10V, Negative-QTOF	splash10-03e9-9140000000-20dc020d42f9fa0cb139	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 20V, Negative-QTOF	splash10-03di-9000000000-80fdd972982ca602dc23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 40V, Negative-QTOF	splash10-08fr-9000000000-cf464db7c5516b81244e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 10V, Positive-QTOF	splash10-001i-2690000000-ba374266b52a2df9cbd2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 20V, Positive-QTOF	splash10-02mj-9500000000-50d29aca35f2d34fc696	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 40V, Positive-QTOF	splash10-0ab9-9100000000-c6cd13d533a94c26233f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 10V, Negative-QTOF	splash10-01q9-9060000000-cbab0490df1971fdf3e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 20V, Negative-QTOF	splash10-03e9-9040000000-1f67dc4a2025a12cd8f4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hirsutin 40V, Negative-QTOF	splash10-01ox-9000000000-ff28361f7d78d3c1619e	2021-09-25	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

FDB014717

KNApSAcK ID

C00000138

Chemspider ID

7970426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9794659

PDB ID

Not Available

ChEBI ID

91152

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 Hirsutin (HMDB0035923)

MOL for HMDB0035923 (Hirsutin)

3D MOL for HMDB0035923 (Hirsutin)

3D SDF for HMDB0035923 (Hirsutin)

3D-SDF for HMDB0035923 (Hirsutin)

PDB for HMDB0035923 (Hirsutin)

3D PDB for HMDB0035923 (Hirsutin)

SMILES for HMDB0035923 (Hirsutin)

INCHI for HMDB0035923 (Hirsutin)

Structure for HMDB0035923 (Hirsutin)

3D Structure for HMDB0035923 (Hirsutin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra