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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:45:16 UTC

Update Date

2023-02-21 17:26:34 UTC

HMDB ID

HMDB0038437

Secondary Accession Numbers

HMDB38437

Metabolite Identification

Common Name

9-(Methylthio)nonanenitrile

Description

9-(Methylthio)nonanenitrile belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. 9-(Methylthio)nonanenitrile has been detected, but not quantified in, green vegetables. This could make 9-(methylthio)nonanenitrile a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-(Methylthio)nonanenitrile.

Structure

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

HMDB0038437
     RDKit          3D
9-(Methylthio)nonanenitrile
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.9877   -0.7189   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    0.2786   -0.8447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.9300    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    1.7563    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.9443    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.2009    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.9809    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -0.1936    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.1588   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -0.4935   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.6068   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    1.4918   -2.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226   -0.9092   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504   -0.1559    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.6626   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.6139    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.1344    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    2.2604    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.5514   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.5098   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.6091   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.8780    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    0.1060    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -1.4609   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -1.8436    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.1640    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    0.6794   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -1.5713   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.9393    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -1.2620   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -0.2067    0.3625 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  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  3  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 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
M  END

HMDB0038437
     RDKit          3D
9-(Methylthio)nonanenitrile
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.9877   -0.7189   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    0.2786   -0.8447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.9300    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    1.7563    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.9443    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.2009    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.9809    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -0.1936    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.1588   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -0.4935   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.6068   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    1.4918   -2.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226   -0.9092   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504   -0.1559    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.6626   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.6139    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.1344    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    2.2604    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.5514   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.5098   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.6091   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.8780    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    0.1060    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -1.4609   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -1.8436    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.1640    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    0.6794   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -1.5713   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.9393    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -1.2620   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -0.2067    0.3625 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  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  3  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 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
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      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.573  -6.875   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0      19.909  -5.335   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
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   12                                                       
CONECT   11    9                                                            
CONECT   12    1   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0038437
HETATM    1  C1  UNL     1      -4.988  -0.719  -0.597  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.472   0.279  -0.845  1.00  0.00           S  
HETATM    3  C2  UNL     1      -3.012   0.930   0.791  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.769   1.756   0.629  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.609   0.944   0.077  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.252  -0.201   0.970  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.886  -0.981   0.404  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.160  -0.194   0.213  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.179  -1.159  -0.360  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.512  -0.494  -0.601  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.403   0.607  -1.532  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.323   1.492  -2.263  1.00  0.00           N  
HETATM   13  H1  UNL     1      -5.423  -0.909  -1.592  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.650  -0.156   0.076  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.689  -1.663  -0.096  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.835   1.614   1.126  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.824   0.134   1.531  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.479   2.260   1.580  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.970   2.551  -0.129  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.978   0.510  -0.884  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.231   1.609  -0.143  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.143  -0.878   1.006  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.057   0.106   2.018  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.597  -1.461  -0.559  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.135  -1.844   1.088  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.462   0.164   1.230  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.002   0.679  -0.417  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.763  -1.571  -1.280  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.346  -1.939   0.412  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.176  -1.262  -1.049  1.00  0.00           H  
HETATM   31  H19 UNL     1       4.975  -0.207   0.362  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4   16   17
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   12   12
END

HMDB0038437
     RDKit          3D
9-(Methylthio)nonanenitrile
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.9877   -0.7189   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    0.2786   -0.8447 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.9300    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    1.7563    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.9443    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.2009    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.9809    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -0.1936    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.1588   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -0.4935   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.6068   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    1.4918   -2.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226   -0.9092   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504   -0.1559    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.6626   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.6139    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.1344    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    2.2604    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.5514   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.5098   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.6091   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.8780    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    0.1060    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -1.4609   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -1.8436    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.1640    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    0.6794   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -1.5713   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.9393    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -1.2620   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -0.2067    0.3625 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  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  3  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-cyano-8-(methylthio)Octane	HMDB
9-(methylthio)-Nonanenitrile	HMDB
9-(methylthio)Nonanenitrile, 9ci	HMDB
9-Methylsulfanylnonanenitrile	HMDB
9-Methylthiononanenitrile	HMDB
9-(Methylsulphanyl)nonanenitrile	Generator

Chemical Formula

C₁₀H₁₉NS

Average Molecular Weight

185.33

Monoisotopic Molecular Weight

185.123820303

IUPAC Name

9-(methylsulfanyl)nonanenitrile

Traditional Name

9-(methylsulfanyl)nonanenitrile

CAS Registry Number

58214-94-1

SMILES

CSCCCCCCCCC#N

InChI Identifier

InChI=1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3

InChI Key

KQKRRHTVZQEXBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic cyanides

Direct Parent

Nitriles

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Thioether
Nitrile
Carbonitrile
Organopnictogen compound
Hydrocarbon derivative
Organosulfur 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: HMDB0038437)
Cell membrane (HMDB: HMDB0038437)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038437)

Source

Exogenous

Food

Food (HMDB: HMDB0038437)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038437)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038437)

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	36.66 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	0.048 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.4	ChemAxon
logS	-3.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	56.46 m³·mol⁻¹	ChemAxon
Polarizability	23.68 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]+	144.738	31661259
DarkChem	[M-H]-	139.944	31661259
DeepCCS	[M+H]+	149.331	30932474
DeepCCS	[M-H]-	146.499	30932474
DeepCCS	[M-2H]-	183.464	30932474
DeepCCS	[M+Na]+	158.633	30932474
AllCCS	[M+H]+	144.4	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	152.9	32859911
AllCCS	[M+Na-2H]-	154.7	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-(Methylthio)nonanenitrile	CSCCCCCCCCC#N	2397.8	Standard polar	33892256
9-(Methylthio)nonanenitrile	CSCCCCCCCCC#N	1556.7	Standard non polar	33892256
9-(Methylthio)nonanenitrile	CSCCCCCCCCC#N	1630.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 9-(Methylthio)nonanenitrile EI-B (Non-derivatized)	splash10-03ea-9200000000-67ed2376446a82b0f7bb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 9-(Methylthio)nonanenitrile EI-B (Non-derivatized)	splash10-03ea-9200000000-67ed2376446a82b0f7bb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(Methylthio)nonanenitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9300000000-b895be78dab270d1efe0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(Methylthio)nonanenitrile GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(Methylthio)nonanenitrile 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 - 9-(Methylthio)nonanenitrile 10V, Positive-QTOF	splash10-000i-0900000000-21c39cd3814bb58acb0f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 20V, Positive-QTOF	splash10-01bi-3900000000-bfaef0b516c7fd8839c4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 40V, Positive-QTOF	splash10-052f-9100000000-2a83f6bfa2f96f39b5c4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 10V, Negative-QTOF	splash10-001j-5900000000-15a030f748ca46251540	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 20V, Negative-QTOF	splash10-0002-9200000000-6f7f5a220f31849a49a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 40V, Negative-QTOF	splash10-0002-9000000000-074b8554a56717daeca3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 10V, Positive-QTOF	splash10-000i-6900000000-25b0b5ca65d94a71e344	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 20V, Positive-QTOF	splash10-0a4i-9000000000-d2a5b18622976cdfc419	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 40V, Positive-QTOF	splash10-0rka-9000000000-8a0fd611a363fbb0be35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 10V, Negative-QTOF	splash10-001i-0900000000-efef419f48b51742fdbd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 20V, Negative-QTOF	splash10-000t-9800000000-1d06f0539b46f712bee7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylthio)nonanenitrile 40V, Negative-QTOF	splash10-0002-9100000000-e2708346f43d5b4e722e	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB017795

KNApSAcK ID

C00054899

Chemspider ID

84825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93987

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1632221

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 9-(Methylthio)nonanenitrile (HMDB0038437)

MOL for HMDB0038437 (9-(Methylthio)nonanenitrile)

3D MOL for HMDB0038437 (9-(Methylthio)nonanenitrile)

3D SDF for HMDB0038437 (9-(Methylthio)nonanenitrile)

3D-SDF for HMDB0038437 (9-(Methylthio)nonanenitrile)

PDB for HMDB0038437 (9-(Methylthio)nonanenitrile)

3D PDB for HMDB0038437 (9-(Methylthio)nonanenitrile)

SMILES for HMDB0038437 (9-(Methylthio)nonanenitrile)

INCHI for HMDB0038437 (9-(Methylthio)nonanenitrile)

Structure for HMDB0038437 (9-(Methylthio)nonanenitrile)

3D Structure for HMDB0038437 (9-(Methylthio)nonanenitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra