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Showing metabocard for 8-Mercaptooctanoic acid (HMDB0247447)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:27:12 UTC
Update Date2021-09-26 22:57:09 UTC
HMDB IDHMDB0247447
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-Mercaptooctanoic acid
Description8-Mercaptooctanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on 8-Mercaptooctanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-mercaptooctanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Mercaptooctanoic acid 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 HMDB0247447 (8-Mercaptooctanoic acid)


  Mrv1652309112102272D          

 11 10  0  0  0  0            999 V2000
    5.8559    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
    4.4270    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
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247447 (8-Mercaptooctanoic acid)

HMDB0247447
     RDKit          3D
8-Mercaptooctanoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.8436    2.3316   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    1.1202   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    0.7966   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    0.0175    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.5534   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -0.5871    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.0212    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -1.1234    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -0.6204    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.1105   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    0.6587   -1.1429 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    1.1878    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.5214    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.6663   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.0764   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    1.2571    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.0969    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.3289   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.7247    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.4345   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.6593    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -1.8543   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -1.4856    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    0.0467    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.5330   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    1.0255   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438    0.1568   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0247447 (8-Mercaptooctanoic acid)


  Mrv1652309112102272D          

 11 10  0  0  0  0            999 V2000
    5.8559    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
    4.4270    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
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247447

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)

> <INCHI_KEY>
FYEMIKRWWMYBFG-UHFFFAOYSA-N

> <FORMULA>
C8H16O2S

> <MOLECULAR_WEIGHT>
176.27

> <EXACT_MASS>
176.087100929

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.57980438466563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-sulfanyloctanoic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.5147242369999994

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.200826833134508

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.024430392062307

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.2329

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-sulfanyloctanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247447 (8-Mercaptooctanoic acid)

HMDB0247447
     RDKit          3D
8-Mercaptooctanoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.8436    2.3316   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    1.1202   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    0.7966   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    0.0175    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.5534   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -0.5871    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.0212    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -1.1234    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -0.6204    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    0.1105   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    0.6587   -1.1429 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    1.1878    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.5214    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.6663   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.0764   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    1.2571    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.0969    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.3289   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.7247    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.4345   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.6593    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -1.8543   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -1.4856    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    0.0467    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.5330   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    1.0255   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438    0.1568   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0247447 (8-Mercaptooctanoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.931   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       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      16.266   4.771   0.000  0.00  0.00           S+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0247447 (8-Mercaptooctanoic acid)

COMPND    HMDB0247447
HETATM    1  O1  UNL     1       3.844   2.332  -0.169  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.159   1.120  -0.047  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.507   0.797  -0.004  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.169   0.017   0.053  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.753   0.553  -0.011  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.775  -0.587   0.093  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.627  -0.021   0.026  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.654  -1.123   0.126  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.058  -0.620   0.065  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.375   0.111  -1.213  1.00  0.00           C  
HETATM   11  S1  UNL     1      -5.104   0.659  -1.143  1.00  0.00           S  
HETATM   12  H1  UNL     1       6.073   1.188   0.759  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.331  -0.521   0.991  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.368  -0.666  -0.792  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.576   1.076  -0.959  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.596   1.257   0.828  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.973  -1.097   1.063  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.968  -1.329  -0.704  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.716   0.725   0.823  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.733   0.434  -0.988  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.528  -1.659   1.088  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.466  -1.854  -0.678  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.748  -1.486   0.129  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.306   0.047   0.908  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.283  -0.533  -2.109  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.749   1.026  -1.273  1.00  0.00           H  
HETATM   27  H16 UNL     1      -5.744   0.157  -0.007  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27
END
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SMILES for HMDB0247447 (8-Mercaptooctanoic acid)

OC(=O)CCCCCCCS
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INCHI for HMDB0247447 (8-Mercaptooctanoic acid)

InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8-MercaptooctanoateGenerator
Chemical FormulaC8H16O2S
Average Molecular Weight176.27
Monoisotopic Molecular Weight176.087100929
IUPAC Name8-sulfanyloctanoic acid
Traditional Name8-sulfanyloctanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCCS
InChI Identifier
InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)
InChI KeyFYEMIKRWWMYBFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Thia fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • 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
logP2.8ALOGPS
logP2.51ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.23 m³·mol⁻¹ChemAxon
Polarizability20.58 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
DeepCCS[M+H]+145.67630932474
DeepCCS[M-H]-143.13630932474
DeepCCS[M-2H]-178.61530932474
DeepCCS[M+Na]+153.66730932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-148.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-Mercaptooctanoic acidOC(=O)CCCCCCCS2675.2Standard polar33892256
8-Mercaptooctanoic acidOC(=O)CCCCCCCS1481.3Standard non polar33892256
8-Mercaptooctanoic acidOC(=O)CCCCCCCS1543.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Mercaptooctanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCCCS[Si](C)(C)C1806.6Semi standard non polar33892256
8-Mercaptooctanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCCCS[Si](C)(C)C1835.4Standard non polar33892256
8-Mercaptooctanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCCCCCCS[Si](C)(C)C1857.2Standard polar33892256
8-Mercaptooctanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCS[Si](C)(C)C(C)(C)C2278.7Semi standard non polar33892256
8-Mercaptooctanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCS[Si](C)(C)C(C)(C)C2266.3Standard non polar33892256
8-Mercaptooctanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCS[Si](C)(C)C(C)(C)C2103.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Mercaptooctanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ug3-9600000000-6dae0ef0fe493cffa2db2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Mercaptooctanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Mercaptooctanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Mercaptooctanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Mercaptooctanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Mercaptooctanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercaptooctanoic acid 10V, Positive-QTOFsplash10-0035-9700000000-b61687d57998d3850b282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercaptooctanoic acid 20V, Positive-QTOFsplash10-05nb-9100000000-61e2c06409b15d7b78182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercaptooctanoic acid 40V, Positive-QTOFsplash10-052e-9000000000-be5e2df33b7a58f75c612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercaptooctanoic acid 10V, Negative-QTOFsplash10-004i-0900000000-fdbcefd69ff957a784122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercaptooctanoic acid 20V, Negative-QTOFsplash10-056u-1900000000-a460a1647dba316e21aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Mercaptooctanoic acid 40V, Negative-QTOFsplash10-0a59-9200000000-2e287bf6403651fee04d2021-10-12Wishart 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 ID137629
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156289
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 ]