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Showing metabocard for 1-Octanethiol (HMDB0243979)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:11:08 UTC
Update Date2021-09-26 22:51:24 UTC
HMDB IDHMDB0243979
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Octanethiol
Description1-Octanethiol, also known as octane-1-thiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on 1-Octanethiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-octanethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Octanethiol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243979 (1-Octanethiol)


  Mrv1572004191602402D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243979 (1-Octanethiol)

HMDB0243979
     RDKit          3D
1-Octanethiol
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.5523    0.4876    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.6902    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.3831    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.0651   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -1.0748   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -1.1349   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    0.2228    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.1640    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    1.8375    1.6146 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    1.1849    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -0.5290    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.7392    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.6943   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.6529    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -1.3814   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.4308    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -0.1820   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    0.9724   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -0.7934   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -2.0630   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -1.4953    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -1.8280   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    0.5254   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.9821    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -0.1168    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -0.5807    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.9051    1.0370 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
  1 10  1  0
  1 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
M  END
Download

3D SDF for HMDB0243979 (1-Octanethiol)


  Mrv1572004191602402D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243979

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <INCHI_KEY>
KZCOBXFFBQJQHH-UHFFFAOYSA-N

> <FORMULA>
C8H18S

> <MOLECULAR_WEIGHT>
146.29

> <EXACT_MASS>
146.112921754

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.57422705074721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octane-1-thiol

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
3.834966001999999

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823939772809

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.567499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243979 (1-Octanethiol)

HMDB0243979
     RDKit          3D
1-Octanethiol
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.5523    0.4876    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.6902    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.3831    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.0651   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -1.0748   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -1.1349   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    0.2228    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.1640    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    1.8375    1.6146 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    1.1849    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -0.5290    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.7392    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.6943   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.6529    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -1.3814   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.4308    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -0.1820   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    0.9724   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057   -0.7934   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -2.0630   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -1.4953    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -1.8280   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    0.5254   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.9821    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -0.1168    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -0.5807    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.9051    1.0370 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
  1 10  1  0
  1 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
M  END
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PDB for HMDB0243979 (1-Octanethiol)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   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       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   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      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      16.266   4.771   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0243979 (1-Octanethiol)

COMPND    HMDB0243979
HETATM    1  C1  UNL     1       3.552   0.488   1.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.589   0.690   0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.519  -0.383   0.053  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.626  -0.065  -1.123  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.489  -1.075  -1.273  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.379  -1.135  -0.061  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.025   0.223   0.195  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.918   0.164   1.411  1.00  0.00           C  
HETATM    9  S1  UNL     1      -3.631   1.837   1.615  1.00  0.00           S  
HETATM   10  H1  UNL     1       4.412   1.185   1.054  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.991  -0.529   1.258  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.151   0.739   2.219  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.137   0.694  -0.853  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.094   1.653   0.238  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.999  -1.381  -0.122  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.965  -0.431   1.011  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.269  -0.182  -2.038  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.288   0.972  -1.117  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.106  -0.793  -2.140  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.029  -2.063  -1.458  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.893  -1.495   0.843  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.211  -1.828  -0.302  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.658   0.525  -0.659  1.00  0.00           H  
HETATM   24  H15 UNL     1      -1.238   0.982   0.419  1.00  0.00           H  
HETATM   25  H16 UNL     1      -2.356  -0.117   2.328  1.00  0.00           H  
HETATM   26  H17 UNL     1      -3.744  -0.581   1.263  1.00  0.00           H  
HETATM   27  H18 UNL     1      -4.916   1.905   1.037  1.00  0.00           H  
CONECT    1    2   10   11   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   27
END
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SMILES for HMDB0243979 (1-Octanethiol)

CCCCCCCCS
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INCHI for HMDB0243979 (1-Octanethiol)

InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-OctanethiolHMDB
N-OctanethiolateHMDB
Octane-1-thiolHMDB
1-OctanethiolMeSH
Chemical FormulaC8H18S
Average Molecular Weight146.29
Monoisotopic Molecular Weight146.112921754
IUPAC Nameoctane-1-thiol
Traditional Name1-octanethiol
CAS Registry NumberNot Available
SMILES
CCCCCCCCS
InChI Identifier
InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChI KeyKZCOBXFFBQJQHH-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 effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.95ALOGPS
logP3.83ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.57 m³·mol⁻¹ChemAxon
Polarizability19.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.40430932474
DeepCCS[M-H]-142.1630932474
DeepCCS[M-2H]-177.83330932474
DeepCCS[M+Na]+152.78130932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.432859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-149.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-OctanethiolCCCCCCCCS1345.7Standard polar33892256
1-OctanethiolCCCCCCCCS1108.6Standard non polar33892256
1-OctanethiolCCCCCCCCS1125.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Octanethiol,1TMS,isomer #1CCCCCCCCS[Si](C)(C)C1349.5Semi standard non polar33892256
1-Octanethiol,1TMS,isomer #1CCCCCCCCS[Si](C)(C)C1373.2Standard non polar33892256
1-Octanethiol,1TMS,isomer #1CCCCCCCCS[Si](C)(C)C1408.1Standard polar33892256
1-Octanethiol,1TBDMS,isomer #1CCCCCCCCS[Si](C)(C)C(C)(C)C1575.8Semi standard non polar33892256
1-Octanethiol,1TBDMS,isomer #1CCCCCCCCS[Si](C)(C)C(C)(C)C1560.5Standard non polar33892256
1-Octanethiol,1TBDMS,isomer #1CCCCCCCCS[Si](C)(C)C(C)(C)C1555.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004u-9100000000-187a2871889831249b492021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octanethiol 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-Octanethiol 10V, Positive-QTOFsplash10-0002-1900000000-0dcf2a4c27f77af78bf02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 20V, Positive-QTOFsplash10-01ot-5900000000-21c3fc0d0ae3139981092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 40V, Positive-QTOFsplash10-052f-9000000000-03d2dc60dc8086a0514f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 10V, Negative-QTOFsplash10-0002-1900000000-f74693e37aaef16e2aa02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 20V, Negative-QTOFsplash10-0002-2900000000-a53c0977e270b59ebe7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 40V, Negative-QTOFsplash10-001i-9000000000-a8eec28a0ba12e21da5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 10V, Positive-QTOFsplash10-05bb-9400000000-c651a72e3834664fd3642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 20V, Positive-QTOFsplash10-0adl-9000000000-ce02bd53c4d5224e9a1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 40V, Positive-QTOFsplash10-0006-9000000000-a9d6a55a0aa5f177b96c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 10V, Negative-QTOFsplash10-0002-0900000000-b74541fda59b175a84f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 20V, Negative-QTOFsplash10-0002-0900000000-daf5b6e801e03de6a8b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octanethiol 40V, Negative-QTOFsplash10-05ai-9100000000-47bee0c255110fe11cf22021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7852
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Octanethiol
METLIN IDNot Available
PubChem Compound8144
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]