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Showing metabocard for Thiosalicylic acid (HMDB0259031)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:56:18 UTC
Update Date2021-09-26 23:16:19 UTC
HMDB IDHMDB0259031
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiosalicylic acid
Descriptionthiosalicylic acid, also known as 2-thiosalicylate or 2-carboxythiophenol, belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively. Based on a literature review a significant number of articles have been published on thiosalicylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiosalicylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiosalicylic 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 HMDB0259031 (Thiosalicylic acid)


  Mrv0541 05041406112D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0259031 (Thiosalicylic acid)

HMDB0259031
     RDKit          3D
Thiosalicylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7531    0.5725   -0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -0.4103   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -1.6731   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -0.2187   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -1.2750    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.0737    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.1808   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    1.2397   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    1.0335   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    2.4178   -0.4818 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -2.2015    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -2.2703    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -1.9167    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.3454    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    2.2367   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    3.0130    0.7210 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0259031 (Thiosalicylic acid)


  Mrv0541 05041406112D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259031

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1S

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

> <INCHI_KEY>
NBOMNTLFRHMDEZ-UHFFFAOYSA-N

> <FORMULA>
C7H6O2S

> <MOLECULAR_WEIGHT>
154.186

> <EXACT_MASS>
154.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.894498665303821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylbenzoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.7240359036666664

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.188304738844692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.338672645798711

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.324000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiosalicylic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259031 (Thiosalicylic acid)

HMDB0259031
     RDKit          3D
Thiosalicylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7531    0.5725   -0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -0.4103   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -1.6731   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -0.2187   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -1.2750    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.0737    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.1808   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    1.2397   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    1.0335   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    2.4178   -0.4818 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -2.2015    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -2.2703    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -1.9167    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.3454    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    2.2367   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    3.0130    0.7210 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0259031 (Thiosalicylic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.000   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    6    7                                                  
CONECT    6    4    5   10                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0259031 (Thiosalicylic acid)

COMPND    HMDB0259031
HETATM    1  O1  UNL     1       2.753   0.572  -0.372  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.006  -0.410  -0.211  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.564  -1.673  -0.099  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.558  -0.219  -0.142  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.314  -1.275   0.036  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.677  -1.074   0.099  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.239   0.181  -0.012  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.371   1.240  -0.190  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.009   1.033  -0.251  1.00  0.00           C  
HETATM   10  S1  UNL     1       1.091   2.418  -0.482  1.00  0.00           S  
HETATM   11  H1  UNL     1       2.506  -2.201   0.780  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.129  -2.270   0.124  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.337  -1.917   0.238  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.307   0.345   0.037  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.811   2.237  -0.278  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.457   3.013   0.721  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   16
END
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SMILES for HMDB0259031 (Thiosalicylic acid)

OC(=O)C1=CC=CC=C1S
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INCHI for HMDB0259031 (Thiosalicylic acid)

InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-CarboxythiophenolChEBI
2-Mercaptobenzoic acidChEBI
2-Sulfanylbenzoic acidChEBI
2-Thiosalicylic acidChEBI
O-Benzoic acid thiolChEBI
O-CarboxythiophenolChEBI
O-Mercaptobenzoic acidChEBI
O-MercaptobenzoesaeureChEBI
O-Sulfhydrylbenzoic acidChEBI
O-Thiosalicylic acidChEBI
Thiophenol-2-carboxylic acidChEBI
PirosalKegg
ThiocylKegg
2-MercaptobenzoateGenerator
2-SulfanylbenzoateGenerator
2-SulphanylbenzoateGenerator
2-Sulphanylbenzoic acidGenerator
2-ThiosalicylateGenerator
O-Benzoate thiolGenerator
O-MercaptobenzoateGenerator
O-SulfhydrylbenzoateGenerator
O-SulphhydrylbenzoateGenerator
O-Sulphhydrylbenzoic acidGenerator
O-ThiosalicylateGenerator
Thiophenol-2-carboxylateGenerator
ThiosalicylateGenerator
Chemical FormulaC7H6O2S
Average Molecular Weight154.186
Monoisotopic Molecular Weight154.008850126
IUPAC Name2-sulfanylbenzoic acid
Traditional Namethiosalicylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=CC=C1S
InChI Identifier
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
InChI KeyNBOMNTLFRHMDEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentO-sulfanylbenzoic acids
Alternative Parents
Substituents
  • O-sulfanylbenzoic acid
  • Benzoic acid
  • Thiophenol
  • Benzoyl
  • Arylthiol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.65ALOGPS
logP1.72ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.32 m³·mol⁻¹ChemAxon
Polarizability14.89 ųChemAxon
Number of Rings1ChemAxon
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]+128.31930932474
DeepCCS[M-H]-125.67730932474
DeepCCS[M-2H]-161.82630932474
DeepCCS[M+Na]+136.94530932474
AllCCS[M+H]+130.632859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-125.532859911
AllCCS[M+Na-2H]-127.132859911
AllCCS[M+HCOO]-129.032859911

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. Predicted by Afia on May 17, 2022.4.7 minutes32390414
Predicted by Siyang on May 30, 202210.2892 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.77 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1291.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid358.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid226.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid350.3 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 Acid390.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid769.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid297.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1066.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid318.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate535.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA210.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water210.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thiosalicylic acidOC(=O)C1=CC=CC=C1S2838.4Standard polar33892256
Thiosalicylic acidOC(=O)C1=CC=CC=C1S1468.2Standard non polar33892256
Thiosalicylic acidOC(=O)C1=CC=CC=C1S1490.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thiosalicylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C1696.7Semi standard non polar33892256
Thiosalicylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C1642.5Standard non polar33892256
Thiosalicylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C1716.3Standard polar33892256
Thiosalicylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C(C)(C)C2141.3Semi standard non polar33892256
Thiosalicylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C(C)(C)C2078.9Standard non polar33892256
Thiosalicylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1S[Si](C)(C)C(C)(C)C2052.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiosalicylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gw0-6900000000-9c0c646afa079c3bfdbf2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiosalicylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiosalicylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiosalicylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiosalicylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiosalicylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosalicylic acid 10V, Positive-QTOFsplash10-0a4i-0900000000-ba13a4b617219440edec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosalicylic acid 20V, Positive-QTOFsplash10-0a4r-1900000000-3aba00dbf9ac263fe6172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosalicylic acid 40V, Positive-QTOFsplash10-0zgi-9400000000-193f0863220aa5ceac282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosalicylic acid 10V, Negative-QTOFsplash10-0udi-0900000000-01922875c9aff0b1716b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosalicylic acid 20V, Negative-QTOFsplash10-0a4i-0900000000-295432e792a3644c403a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosalicylic acid 40V, Negative-QTOFsplash10-0a4i-3900000000-b14602a2d054c650f6582016-08-03Wishart 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 ID5248
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiosalicylic_acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID59124
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1289191
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 ]