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Showing metabocard for 1,8-Octanedithiol (HMDB0040348)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:43 UTC
Update Date2022-03-07 02:56:34 UTC
HMDB IDHMDB0040348
Secondary Accession Numbers
  • HMDB40348
Metabolite Identification
Common Name1,8-Octanedithiol
Description1,8-Octanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,8-Octanedithiol is an earthy, meaty, and mushroom tasting compound. Based on a literature review a significant number of articles have been published on 1,8-Octanedithiol.
Structure
Data?1563863541
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040348 (1,8-Octanedithiol)


  Mrv0541 05061311462D          

 10  9  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    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
M  END
Download

3D MOL for HMDB0040348 (1,8-Octanedithiol)

HMDB0040348
     RDKit          3D
1,8-Octanedithiol
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.9704    1.2910    1.0741 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.6161   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -0.5207   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280    0.0224    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.0117    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.6429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.6073   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    0.1260   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    1.1482   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.9963    0.0990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    2.2271    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    1.3972   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.2599   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.9849   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -1.2912    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.3660    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.9271    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.7691    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.5545    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.2125   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.3065    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -1.0731   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    0.1178   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -0.6125    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.6230    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    1.8412   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.5619   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272    1.0657    0.3578 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
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0040348 (1,8-Octanedithiol)


  Mrv0541 05061311462D          

 10  9  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    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
M  END
> <DATABASE_ID>
HMDB0040348

> <DATABASE_NAME>
hmdb

> <SMILES>
SCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2

> <INCHI_KEY>
PGTWZHXOSWQKCY-UHFFFAOYSA-N

> <FORMULA>
C8H18S2

> <MOLECULAR_WEIGHT>
178.359

> <EXACT_MASS>
178.084991956

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.769035602666577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octane-1,8-dithiol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.6496567813333334

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.501853935437056

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.89979394410862

> <JCHEM_PKA_STRONGEST_BASIC>
-9.559569384561357

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.5248

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octane-1,8-dithiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040348 (1,8-Octanedithiol)

HMDB0040348
     RDKit          3D
1,8-Octanedithiol
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.9704    1.2910    1.0741 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    0.6161   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -0.5207   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280    0.0224    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.0117    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.6429   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.6073   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    0.1260   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    1.1482   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.9963    0.0990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    2.2271    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    1.3972   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.2599   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.9849   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -1.2912    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.3660    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.9271    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.7691    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.5545    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.2125   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.3065    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -1.0731   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    0.1178   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -0.6125    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.6230    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    1.8412   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.5619   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272    1.0657    0.3578 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
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  END
Download

PDB for HMDB0040348 (1,8-Octanedithiol)

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       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      10.876   0.770   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0      -1.127   0.000   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                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0040348 (1,8-Octanedithiol)

COMPND    HMDB0040348
HETATM    1  S1  UNL     1      -3.970   1.291   1.074  1.00  0.00           S  
HETATM    2  C1  UNL     1      -3.261   0.616  -0.451  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.311  -0.521  -0.115  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.228   0.022   0.755  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.215  -1.012   1.160  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.491  -1.643  -0.000  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.231  -0.607  -0.810  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.273   0.126  -0.011  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.961   1.148  -0.928  1.00  0.00           C  
HETATM   10  S2  UNL     1       4.205   1.996   0.099  1.00  0.00           S  
HETATM   11  H1  UNL     1      -4.963   2.227   0.715  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.680   1.397  -1.000  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.109   0.260  -1.084  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.967  -0.985  -1.042  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.880  -1.291   0.475  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.715   0.366   1.709  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.761   0.927   0.323  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.755  -1.769   1.766  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.526  -0.555   1.843  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.164  -2.213  -0.662  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.290  -2.306   0.445  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.738  -1.073  -1.669  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.494   0.118  -1.247  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.073  -0.613   0.244  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.883   0.623   0.893  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.168   1.841  -1.265  1.00  0.00           H  
HETATM   27  H17 UNL     1       3.420   0.562  -1.738  1.00  0.00           H  
HETATM   28  H18 UNL     1       5.227   1.066   0.358  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   28
END
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SMILES for HMDB0040348 (1,8-Octanedithiol)

SCCCCCCCCS
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INCHI for HMDB0040348 (1,8-Octanedithiol)

InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,8-DimercaptooctaneHMDB
1,8-OctamethylenedithiolHMDB
FEMA 3514HMDB
NanoThinks(TM) thio8HMDB
Octamethylene dimercaptanHMDB
Octane-1,8-dithiolHMDB
1,8-OctanedithiolMeSH
Chemical FormulaC8H18S2
Average Molecular Weight178.359
Monoisotopic Molecular Weight178.084991956
IUPAC Nameoctane-1,8-dithiol
Traditional Nameoctane-1,8-dithiol
CAS Registry Number1191-62-4
SMILES
SCCCCCCCCS
InChI Identifier
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChI KeyPGTWZHXOSWQKCY-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
Disposition

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point0.9 °CNot Available
Boiling Point142.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility15.79 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.214 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.63ALOGPS
logP3.65ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.52 m³·mol⁻¹ChemAxon
Polarizability22.77 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]+140.03631661259
DarkChem[M-H]-137.40331661259
DeepCCS[M+H]+146.82330932474
DeepCCS[M-H]-144.46530932474
DeepCCS[M-2H]-180.26230932474
DeepCCS[M+Na]+155.5230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,8-OctanedithiolSCCCCCCCCS1890.9Standard polar33892256
1,8-OctanedithiolSCCCCCCCCS1450.7Standard non polar33892256
1,8-OctanedithiolSCCCCCCCCS1469.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,8-Octanedithiol,1TMS,isomer #1C[Si](C)(C)SCCCCCCCCS1683.8Semi standard non polar33892256
1,8-Octanedithiol,1TMS,isomer #1C[Si](C)(C)SCCCCCCCCS1676.6Standard non polar33892256
1,8-Octanedithiol,2TMS,isomer #1C[Si](C)(C)SCCCCCCCCS[Si](C)(C)C1898.9Semi standard non polar33892256
1,8-Octanedithiol,2TMS,isomer #1C[Si](C)(C)SCCCCCCCCS[Si](C)(C)C1958.6Standard non polar33892256
1,8-Octanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCS1933.1Semi standard non polar33892256
1,8-Octanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCS1880.0Standard non polar33892256
1,8-Octanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCS[Si](C)(C)C(C)(C)C2377.5Semi standard non polar33892256
1,8-Octanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCS[Si](C)(C)C(C)(C)C2356.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,8-Octanedithiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fbj-9500000000-af78363dfcff0a3799c82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,8-Octanedithiol 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 - 1,8-Octanedithiol 10V, Positive-QTOFsplash10-004i-0900000000-c94427f85c17b17ad00a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Positive-QTOFsplash10-004i-2900000000-27c7841c81b128d4e2432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Positive-QTOFsplash10-06tf-9100000000-e811ffb3082f6dfc38782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 10V, Negative-QTOFsplash10-004i-1900000000-80f0f3b132888c64fd722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Negative-QTOFsplash10-004i-2900000000-0eefeff37be6dbe907802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Negative-QTOFsplash10-001i-9000000000-a9941013ea50027341a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 10V, Negative-QTOFsplash10-004i-0900000000-4453af1ef9e4f3b3433c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Negative-QTOFsplash10-004i-0900000000-91a3611fc7c79ef569ff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Negative-QTOFsplash10-0059-9700000000-06292075da950073a9e42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 10V, Positive-QTOFsplash10-004j-3900000000-08c4da773672a50eba8f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Positive-QTOFsplash10-0230-9200000000-a10fcfbc9ddae4d985432021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Positive-QTOFsplash10-0007-9000000000-44df27496f7f06f693bd2021-09-25Wishart 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 IDFDB020073
KNApSAcK IDC00056582
Chemspider ID13838
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14493
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036621
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.. .