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Showing metabocard for 1,9-Nonanedithiol (HMDB0031710)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:58 UTC
Update Date2023-02-21 17:21:13 UTC
HMDB IDHMDB0031710
Secondary Accession Numbers
  • HMDB31710
Metabolite Identification
Common Name1,9-Nonanedithiol
Description1,9-Nonanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,9-Nonanedithiol is a meaty, savory, and sulfur tasting compound. Based on a literature review a significant number of articles have been published on 1,9-Nonanedithiol.
Structure
Data?1677000073
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031710 (1,9-Nonanedithiol)


  Mrv0541 05061306052D          

 11 10  0  0  0  0            999 V2000
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  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
M  END
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3D MOL for HMDB0031710 (1,9-Nonanedithiol)

HMDB0031710
     RDKit          3D
1,9-Nonanedithiol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -6.3086    0.2724   -0.4274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -0.8086   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.0454   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7154    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.2838   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.3788    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.6736   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.0152    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.0088   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.2483    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.1224   -1.0825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.4384   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627   -1.0741    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -1.6767   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.5096   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.8650    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -1.5136   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -1.0695    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    1.1678    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.6529   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.6804    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.2150   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    1.4816    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    1.0935   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -0.8294   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.3685    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    1.3349   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    1.8317    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -0.1571    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    0.9012   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -2.2148   -0.4461 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
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 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
 11 31  1  0
M  END
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3D SDF for HMDB0031710 (1,9-Nonanedithiol)


  Mrv0541 05061306052D          

 11 10  0  0  0  0            999 V2000
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  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
M  END
> <DATABASE_ID>
HMDB0031710

> <DATABASE_NAME>
hmdb

> <SMILES>
SCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2

> <INCHI_KEY>
GJRCLMJHPWCJEI-UHFFFAOYSA-N

> <FORMULA>
C9H20S2

> <MOLECULAR_WEIGHT>
192.385

> <EXACT_MASS>
192.10064202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.881967233136088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonane-1,9-dithiol

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.094225446333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.501853935436737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.899793944108774

> <JCHEM_PKA_STRONGEST_BASIC>
-9.559569384561357

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
59.1258

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonane-1,9-dithiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031710 (1,9-Nonanedithiol)

HMDB0031710
     RDKit          3D
1,9-Nonanedithiol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -6.3086    0.2724   -0.4274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -0.8086   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.0454   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7154    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.2838   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.3788    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.6736   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.0152    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.0088   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.2483    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.1224   -1.0825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.4384   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627   -1.0741    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -1.6767   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.5096   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.8650    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -1.5136   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -1.0695    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    1.1678    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.6529   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.6804    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.2150   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    1.4816    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    1.0935   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -0.8294   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.3685    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    1.3349   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    1.8317    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -0.1571    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    0.9012   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -2.2148   -0.4461 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
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 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
 11 31  1  0
M  END
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PDB for HMDB0031710 (1,9-Nonanedithiol)

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      14.575   5.335   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      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       7.906   6.105   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0      21.243   6.105   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    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                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031710 (1,9-Nonanedithiol)

COMPND    HMDB0031710
HETATM    1  S1  UNL     1      -6.309   0.272  -0.427  1.00  0.00           S  
HETATM    2  C1  UNL     1      -4.871  -0.809  -0.075  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.644   0.045  -0.241  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.368  -0.715   0.020  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.224   0.284  -0.188  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.116  -0.379   0.051  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.177   0.674  -0.175  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.516   0.015   0.062  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.660   1.009  -0.144  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.943   0.248   0.117  1.00  0.00           C  
HETATM   11  S2  UNL     1       5.002  -1.122  -1.083  1.00  0.00           S  
HETATM   12  H1  UNL     1      -5.905   1.438  -1.105  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.963  -1.074   1.008  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.889  -1.677  -0.738  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.602   0.510  -1.242  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.701   0.865   0.505  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.309  -1.514  -0.744  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.311  -1.069   1.054  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.353   1.168   0.460  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.207   0.653  -1.237  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.189  -0.680   1.131  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.261  -1.215  -0.631  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.983   1.482   0.561  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.094   1.094  -1.201  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.623  -0.829  -0.631  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.517  -0.369   1.100  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.671   1.335  -1.199  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.513   1.832   0.576  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.973  -0.157   1.133  1.00  0.00           H  
HETATM   30  H19 UNL     1       5.817   0.901  -0.119  1.00  0.00           H  
HETATM   31  H20 UNL     1       5.602  -2.215  -0.446  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3   13   14
CONECT    3    4   15   16
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   31
END
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SMILES for HMDB0031710 (1,9-Nonanedithiol)

SCCCCCCCCCS
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INCHI for HMDB0031710 (1,9-Nonanedithiol)

InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,9-DimercaptononaneHMDB
FEMA 3513HMDB
Nonamethylene dimercaptanHMDB
1,9-NonanedithiolMeSH
Chemical FormulaC9H20S2
Average Molecular Weight192.385
Monoisotopic Molecular Weight192.10064202
IUPAC Namenonane-1,9-dithiol
Traditional Namenonane-1,9-dithiol
CAS Registry Number3489-28-9
SMILES
SCCCCCCCCCS
InChI Identifier
InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
InChI KeyGJRCLMJHPWCJEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-17.5 °CNot Available
Boiling Point116.00 °C. @ 0.10 mm HgThe Good Scents Company Information System
Water Solubility5.12 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.723 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0098 g/LALOGPS
logP4.26ALOGPS
logP4.09ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity59.13 m³·mol⁻¹ChemAxon
Polarizability24.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.3431661259
DarkChem[M-H]-140.87831661259
DeepCCS[M+H]+149.80730932474
DeepCCS[M-H]-147.40730932474
DeepCCS[M-2H]-183.56930932474
DeepCCS[M+Na]+158.95230932474
AllCCS[M+H]+143.132859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+146.532859911
AllCCS[M+Na]+147.432859911
AllCCS[M-H]-153.832859911
AllCCS[M+Na-2H]-156.132859911
AllCCS[M+HCOO]-158.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 6.84 minutes32390414
Predicted by Siyang on May 30, 202222.1843 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.61 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid55.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3345.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid820.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid291.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid561.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid475.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid905.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1030.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)836.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1943.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid519.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1770.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid741.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid536.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate870.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA806.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water42.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,9-NonanedithiolSCCCCCCCCCS1962.4Standard polar33892256
1,9-NonanedithiolSCCCCCCCCCS1553.0Standard non polar33892256
1,9-NonanedithiolSCCCCCCCCCS1576.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,9-Nonanedithiol,1TMS,isomer #1C[Si](C)(C)SCCCCCCCCCS1786.6Semi standard non polar33892256
1,9-Nonanedithiol,1TMS,isomer #1C[Si](C)(C)SCCCCCCCCCS1785.1Standard non polar33892256
1,9-Nonanedithiol,2TMS,isomer #1C[Si](C)(C)SCCCCCCCCCS[Si](C)(C)C2000.9Semi standard non polar33892256
1,9-Nonanedithiol,2TMS,isomer #1C[Si](C)(C)SCCCCCCCCCS[Si](C)(C)C2064.0Standard non polar33892256
1,9-Nonanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCCS2030.5Semi standard non polar33892256
1,9-Nonanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCCS1981.7Standard non polar33892256
1,9-Nonanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCCS[Si](C)(C)C(C)(C)C2478.2Semi standard non polar33892256
1,9-Nonanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCCS[Si](C)(C)C(C)(C)C2452.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,9-Nonanedithiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0mkp-8900000000-ea5c0704d3f5a1b8e6f92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,9-Nonanedithiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 10V, Positive-QTOFsplash10-0006-0900000000-e6ae40650f7c700fff872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 20V, Positive-QTOFsplash10-0006-2900000000-c25c04acd885ee6f13132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 40V, Positive-QTOFsplash10-056u-9200000000-80ddda7d883977da41662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 10V, Negative-QTOFsplash10-0006-1900000000-36425221b61096ab49722016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 20V, Negative-QTOFsplash10-0006-2900000000-1ccc9352e16928a5901e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 40V, Negative-QTOFsplash10-001i-9100000000-af44ce4b4d31b9f441142016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 10V, Positive-QTOFsplash10-0006-1900000000-994538458abecf915e4d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 20V, Positive-QTOFsplash10-0a4j-9100000000-0c6f0271bd5dc89eb8f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 40V, Positive-QTOFsplash10-0btc-9000000000-1c4ba28272ea85e19b9c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 10V, Negative-QTOFsplash10-0006-0900000000-30ac7502d98eb7b8f02d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 20V, Negative-QTOFsplash10-0006-0900000000-30ac7502d98eb7b8f02d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 40V, Negative-QTOFsplash10-001l-9700000000-efa766afcacd9b7ff61f2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008373
KNApSAcK IDNot Available
Chemspider ID217546
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound248488
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .