Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:45:32 UTC

Update Date

2022-03-07 02:55:46 UTC

HMDB ID

HMDB0038441

Secondary Accession Numbers

HMDB38441

Metabolite Identification

Common Name

1-Isothiocyanato-7-(methylsulfinyl)heptane

Description

1-Isothiocyanato-7-(methylsulfinyl)heptane, also known as 7-methylsulfinylheptyl isothiocyanate or 7-MITC, 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). 1-Isothiocyanato-7-(methylsulfinyl)heptane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanato-7-(methylsulfinyl)heptane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanato-7-(methylsulfinyl)heptane.

Structure

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

HMDB0038441
     RDKit          3D
1-Isothiocyanato-7-(methylsulfinyl)heptane
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8288    0.2764    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.1297   -0.7161 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4157   -0.1366   -1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    0.4203   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -0.1049   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.2503   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.3439   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.0380    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.4879    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.0779    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -0.4971    0.6847 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.0283    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    0.2536   -0.6206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    0.5718    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.1526    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.6164    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    1.5366   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    0.0268   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.2127   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.2354   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    1.3226   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.2841    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.4254   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.1345   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.4014    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    1.1375    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.1556    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -1.5901    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.1663    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -0.3069   -0.6119 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  2  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END

HMDB0038441
     RDKit          3D
1-Isothiocyanato-7-(methylsulfinyl)heptane
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8288    0.2764    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.1297   -0.7161 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4157   -0.1366   -1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    0.4203   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -0.1049   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.2503   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.3439   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.0380    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.4879    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.0779    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -0.4971    0.6847 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.0283    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    0.2536   -0.6206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    0.5718    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.1526    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.6164    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    1.5366   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    0.0268   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.2127   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.2354   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    1.3226   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.2841    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.4254   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.1345   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.4014    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    1.1375    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.1556    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -1.5901    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.1663    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -0.3069   -0.6119 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  2  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  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      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.263   4.001   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       1.595   5.541   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0      14.932   4.001   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   13                                                       
CONECT    9   10   12                                                       
CONECT   10    7    9                                                       
CONECT   11   13                                                            
CONECT   12    9                                                            
CONECT   13    1    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0038441
HETATM    1  C1  UNL     1      -3.829   0.276   0.983  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.014  -0.130  -0.716  1.00  0.00           S  
HETATM    3  O1  UNL     1      -5.416  -0.137  -1.232  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.786   0.420  -1.834  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.424  -0.105  -1.557  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.869   0.250  -0.230  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.547  -0.344  -0.150  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.079   0.038   1.215  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.478  -0.488   1.429  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.429   0.078   0.380  1.00  0.00           C  
HETATM   11  N1  UNL     1       4.748  -0.497   0.685  1.00  0.00           N  
HETATM   12  C9  UNL     1       5.730  -0.028   0.060  1.00  0.00           C  
HETATM   13  S2  UNL     1       7.164   0.254  -0.621  1.00  0.00           S  
HETATM   14  H1  UNL     1      -4.853   0.572   1.378  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.166   1.153   1.160  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.510  -0.616   1.567  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.753   1.537  -1.963  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.062   0.027  -2.864  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.449  -1.213  -1.707  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.672   0.235  -2.324  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.896   1.323  -0.072  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.426  -0.284   0.568  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.447  -1.425  -0.235  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.150   0.135  -0.941  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.418  -0.401   1.972  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.109   1.137   1.322  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.792  -0.156   2.442  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.480  -1.590   1.435  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.436   1.166   0.462  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.118  -0.307  -0.612  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   12
CONECT   12   13   13
END

HMDB0038441
     RDKit          3D
1-Isothiocyanato-7-(methylsulfinyl)heptane
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8288    0.2764    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.1297   -0.7161 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.4157   -0.1366   -1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    0.4203   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -0.1049   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.2503   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.3439   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.0380    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.4879    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    0.0779    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -0.4971    0.6847 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.0283    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    0.2536   -0.6206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    0.5718    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.1526    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.6164    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    1.5366   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    0.0268   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.2127   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.2354   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    1.3226   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.2841    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.4254   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.1345   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.4014    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    1.1375    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.1556    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -1.5901    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.1663    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -0.3069   -0.6119 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  2  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Methylsulfinylheptyl isothiocyanate	ChEBI
7-Methylsulfinylheptyl isothiocyanic acid	Generator
7-Methylsulphinylheptyl isothiocyanate	Generator
7-Methylsulphinylheptyl isothiocyanic acid	Generator
1-Isothiocyanato-7-(methylsulphinyl)heptane	Generator
7-MITC	HMDB
1-Isothiocyanato-7-methanesulphinylheptane	HMDB

Chemical Formula

C₉H₁₇NOS₂

Average Molecular Weight

219.367

Monoisotopic Molecular Weight

219.075155551

IUPAC Name

1-isothiocyanato-7-methanesulfinylheptane

Traditional Name

1-isothiocyanato-7-methanesulfinylheptane

CAS Registry Number

129244-98-0

SMILES

CS(=O)CCCCCCCN=C=S

InChI Identifier

InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3

InChI Key

OGYHCBGORZWBPH-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: HMDB0038441)
Cell membrane (HMDB: HMDB0038441)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038441)

Source

Exogenous

Exogenous (HMDB: HMDB0038441)

Food

Food (HMDB: HMDB0038441)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0038441)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038441)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	396.00 to 397.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	466.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.562 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	2.69	ALOGPS
logP	1.55	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-3.3	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	8	ChemAxon
Refractivity	63.37 m³·mol⁻¹	ChemAxon
Polarizability	25.47 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]+	150.097	31661259
DarkChem	[M-H]-	145.762	31661259
DeepCCS	[M+H]+	148.453	30932474
DeepCCS	[M-H]-	145.936	30932474
DeepCCS	[M-2H]-	181.708	30932474
DeepCCS	[M+Na]+	157.136	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	152.9	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	156.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.61 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4154 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	37.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1475.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	286.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	363.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	427.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	192.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	950.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	339.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1140.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	492.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	282.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	68.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Isothiocyanato-7-(methylsulfinyl)heptane	CS(=O)CCCCCCCN=C=S	2698.5	Standard polar	33892256
1-Isothiocyanato-7-(methylsulfinyl)heptane	CS(=O)CCCCCCCN=C=S	1880.6	Standard non polar	33892256
1-Isothiocyanato-7-(methylsulfinyl)heptane	CS(=O)CCCCCCCN=C=S	1850.2	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 - 1-Isothiocyanato-7-(methylsulfinyl)heptane GC-MS (Non-derivatized) - 70eV, Positive	splash10-03nd-9200000000-1a430a256f73507330cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 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 - 1-Isothiocyanato-7-(methylsulfinyl)heptane LC-ESI-QTOF , positive-QTOF	splash10-05fr-4930000000-53b6b1fd0ecb15c70967	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Positive-QTOF	splash10-066r-0920000000-dc54e0f7d9976a96454a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Positive-QTOF	splash10-066r-0930000000-0c2daeebef388f325b4d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Positive-QTOF	splash10-0ufr-0900000000-6c2b3964b5115b97bd98	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Positive-QTOF	splash10-014i-0930000000-a18fd81bf1843d6222a1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Positive-QTOF	splash10-0aor-1910000000-8c490f8c38736d4cd2de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Positive-QTOF	splash10-014i-0900000000-476edca4aebdd7020a1f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Negative-QTOF	splash10-014l-0900000000-dd899a7e319cb0a0478e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Positive-QTOF	splash10-05fr-3690000000-d431dc8d3b82c0a15a29	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Positive-QTOF	splash10-0159-0900000000-d961bb12327dc958fed0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 6V, Positive-QTOF	splash10-014i-0490000000-024d74d582d885a03cf2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 10V, Positive-QTOF	splash10-00di-1590000000-17cb1b195613b97a95eb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 20V, Positive-QTOF	splash10-03k9-4920000000-577d5affe48b9d32fc9f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 40V, Positive-QTOF	splash10-0002-9100000000-3204ddc4471e3b48a489	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 10V, Negative-QTOF	splash10-03xr-9140000000-36290c3c6463f375b49f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 20V, Negative-QTOF	splash10-03di-9000000000-6d5c979411760aae9103	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 40V, Negative-QTOF	splash10-08fr-9000000000-9e5e26758d54169d12b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 10V, Positive-QTOF	splash10-00di-2590000000-a685813eb6bdb8c00f65	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 20V, Positive-QTOF	splash10-0a59-9200000000-45ccdb154d17697755d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 40V, Positive-QTOF	splash10-05fr-9000000000-1ef390a2b49fa89514c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 10V, Negative-QTOF	splash10-014i-0090000000-e5fe51860502fcfaead9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 20V, Negative-QTOF	splash10-0aor-9030000000-ae58e2ecc1439b635cb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-7-(methylsulfinyl)heptane 40V, Negative-QTOF	splash10-0bt9-9000000000-767d97f6c663f162ce69	2021-09-24	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

FDB017799

KNApSAcK ID

Not Available

Chemspider ID

8013088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9837367

PDB ID

Not Available

ChEBI ID

138800

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1120261

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 1-Isothiocyanato-7-(methylsulfinyl)heptane (HMDB0038441)

MOL for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

3D MOL for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

3D SDF for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

3D-SDF for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

PDB for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

3D PDB for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

SMILES for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

INCHI for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

Structure for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

3D Structure for HMDB0038441 (1-Isothiocyanato-7-(methylsulfinyl)heptane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra