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Showing metabocard for 4-Mercaptobenzoic acid (HMDB0246485)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:30:13 UTC
Update Date2021-09-26 22:55:36 UTC
HMDB IDHMDB0246485
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Mercaptobenzoic acid
Description4-sulfanylbenzoic acid, also known as 4-sulphanylbenzoate, belongs to the class of organic compounds known as p-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively. Based on a literature review very few articles have been published on 4-sulfanylbenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-mercaptobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Mercaptobenzoic 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 HMDB0246485 (4-Mercaptobenzoic acid)


  Mrv1652309112101302D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
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3D MOL for HMDB0246485 (4-Mercaptobenzoic acid)

HMDB0246485
     RDKit          3D
4-Mercaptobenzoic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8098   -1.6818    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.6775   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    0.0499   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -0.2915   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.8157   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    1.1814   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.4667    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.9613    0.8369 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.6419    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.9960    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    0.5696   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    1.3953   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    2.0504   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.1084    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -1.2223    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.8708    1.1957 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
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0246485 (4-Mercaptobenzoic acid)


  Mrv1652309112101302D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246485

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(S)C=C1

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

> <INCHI_KEY>
LMJXSOYPAOSIPZ-UHFFFAOYSA-N

> <FORMULA>
C7H6O2S

> <MOLECULAR_WEIGHT>
154.18

> <EXACT_MASS>
154.008850607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.158626728969363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-sulfanylbenzoic acid

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.7240359036666664

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.212598281722205

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1172144235507755

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.324000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-mercaptobenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246485 (4-Mercaptobenzoic acid)

HMDB0246485
     RDKit          3D
4-Mercaptobenzoic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8098   -1.6818    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.6775   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    0.0499   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -0.2915   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.8157   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    1.1814   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.4667    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.9613    0.8369 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.6419    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.9960    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    0.5696   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    1.3953   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    2.0504   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.1084    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -1.2223    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.8708    1.1957 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
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0246485 (4-Mercaptobenzoic 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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246485 (4-Mercaptobenzoic acid)

COMPND    HMDB0246485
HETATM    1  O1  UNL     1      -2.810  -1.682   0.056  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.269  -0.678  -0.470  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.029   0.050  -1.368  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.899  -0.292  -0.150  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.327   0.816  -0.740  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.968   1.181  -0.438  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.746   0.467   0.458  1.00  0.00           C  
HETATM    8  S1  UNL     1       3.431   0.961   0.837  1.00  0.00           S  
HETATM    9  C6  UNL     1       1.178  -0.642   1.052  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.118  -0.996   0.740  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.824   0.570  -1.018  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.923   1.395  -1.452  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.444   2.050  -0.890  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.276  -0.108   0.436  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.751  -1.222   1.753  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.595  -1.871   1.196  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5   10
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   14
CONECT    9   10   10   15
CONECT   10   16
END
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SMILES for HMDB0246485 (4-Mercaptobenzoic acid)

OC(=O)C1=CC=C(S)C=C1
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INCHI for HMDB0246485 (4-Mercaptobenzoic acid)

InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-SulfanylbenzoateGenerator
4-SulphanylbenzoateGenerator
4-Sulphanylbenzoic acidGenerator
4-MercaptobenzoateGenerator
Para-mercaptobenzoateMeSH
Chemical FormulaC7H6O2S
Average Molecular Weight154.18
Monoisotopic Molecular Weight154.008850607
IUPAC Name4-sulfanylbenzoic acid
Traditional Name2-mercaptobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(S)C=C1
InChI Identifier
InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
InChI KeyLMJXSOYPAOSIPZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-sulfanylbenzoic acids
Alternative Parents
Substituents
  • P-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 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
logP2.13ALOGPS
logP1.72ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.32 m³·mol⁻¹ChemAxon
Polarizability15.16 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]+133.77730932474
DeepCCS[M-H]-130.21230932474
DeepCCS[M-2H]-167.58530932474
DeepCCS[M+Na]+143.12330932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+126.132859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-126.832859911
AllCCS[M+Na-2H]-128.432859911
AllCCS[M+HCOO]-130.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Mercaptobenzoic acidOC(=O)C1=CC=C(S)C=C13260.0Standard polar33892256
4-Mercaptobenzoic acidOC(=O)C1=CC=C(S)C=C11480.0Standard non polar33892256
4-Mercaptobenzoic acidOC(=O)C1=CC=C(S)C=C11525.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Mercaptobenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(S[Si](C)(C)C)C=C11793.4Semi standard non polar33892256
4-Mercaptobenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(S[Si](C)(C)C)C=C11768.1Standard non polar33892256
4-Mercaptobenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(S[Si](C)(C)C)C=C11773.2Standard polar33892256
4-Mercaptobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(S[Si](C)(C)C(C)(C)C)C=C12320.2Semi standard non polar33892256
4-Mercaptobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(S[Si](C)(C)C(C)(C)C)C=C12241.2Standard non polar33892256
4-Mercaptobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(S[Si](C)(C)C(C)(C)C)C=C12092.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f79-6900000000-48f9a647133d015b80bf2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobenzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Mercaptobenzoic 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 - 4-Mercaptobenzoic acid 10V, Positive-QTOFsplash10-0bt9-0900000000-647b77f64db6f058897d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobenzoic acid 20V, Positive-QTOFsplash10-000i-0900000000-c6a4711eb78e6475c4b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobenzoic acid 40V, Positive-QTOFsplash10-000f-9600000000-a4a5aa6a2ab35ba8f47d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobenzoic acid 10V, Negative-QTOFsplash10-0udi-0900000000-93598652298a981f01752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobenzoic acid 20V, Negative-QTOFsplash10-0a4i-1900000000-e8762f274b5717788fe42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Mercaptobenzoic acid 40V, Negative-QTOFsplash10-0a4i-9700000000-7240b1d72a8e93facd892021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID86425
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]