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Showing metabocard for 2-Hydroxyterephthalic acid (HMDB0245171)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:16:09 UTC
Update Date2021-09-26 22:53:29 UTC
HMDB IDHMDB0245171
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxyterephthalic acid
Description2-hydroxybenzene-1,4-dicarboxylic acid belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. Based on a literature review very few articles have been published on 2-hydroxybenzene-1,4-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxyterephthalic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxyterephthalic 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 HMDB0245171 (2-Hydroxyterephthalic acid)


  Mrv1533004231520182D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    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 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
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
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3D MOL for HMDB0245171 (2-Hydroxyterephthalic acid)

HMDB0245171
     RDKit          3D
2-Hydroxyterephthalic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5176   -1.0691    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.3299    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.4388   -0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.2823    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -1.0455    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -1.0273    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.2230    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.1629    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -0.8258    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    0.6700   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    0.5376   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.3475   -1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    0.5219   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    1.2691   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.6714    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.6248    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    0.4264   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.9194   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.1315   -1.3357 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
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13  4  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
 10 17  1  0
 12 18  1  0
 13 19  1  0
M  END
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3D SDF for HMDB0245171 (2-Hydroxyterephthalic acid)


  Mrv1533004231520182D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    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 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
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245171

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

> <INCHI_KEY>
CDOWNLMZVKJRSC-UHFFFAOYSA-N

> <FORMULA>
C8H6O5

> <MOLECULAR_WEIGHT>
182.131

> <EXACT_MASS>
182.021523293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.05897598232798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzene-1,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.6348463103333333

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.111641755987015

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3032924990649826

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3395444389701625

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
42.5513

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxybenzene-1,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245171 (2-Hydroxyterephthalic acid)

HMDB0245171
     RDKit          3D
2-Hydroxyterephthalic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5176   -1.0691    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.3299    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.4388   -0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.2823    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -1.0455    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -1.0273    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.2230    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.1629    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -0.8258    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    0.6700   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    0.5376   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.3475   -1.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    0.5219   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    1.2691   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.6714    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.6248    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    0.4264   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.9194   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.1315   -1.3357 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
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13  4  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
 10 17  1  0
 12 18  1  0
 13 19  1  0
M  END
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PDB for HMDB0245171 (2-Hydroxyterephthalic acid)

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    4                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0245171 (2-Hydroxyterephthalic acid)

COMPND    HMDB0245171
HETATM    1  O1  UNL     1       3.518  -1.069   1.005  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.907  -0.330   0.211  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.598   0.439  -0.690  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.461  -0.282   0.238  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.716  -1.046   1.135  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.658  -1.027   1.192  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.366  -0.223   0.330  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.826  -0.163   0.344  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.531  -0.826   1.126  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.479   0.670  -0.553  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.644   0.538  -0.563  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.379   1.347  -1.430  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.729   0.522  -0.622  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.101   1.269  -0.442  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.290  -1.671   1.805  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.224  -1.625   1.893  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.583   0.426  -1.543  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.893   1.919  -2.098  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.263   1.132  -1.336  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5   13
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   17
CONECT   11   12   13   13
CONECT   12   18
CONECT   13   19
END
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SMILES for HMDB0245171 (2-Hydroxyterephthalic acid)

OC(=O)C1=CC=C(C(O)=O)C(O)=C1
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INCHI for HMDB0245171 (2-Hydroxyterephthalic acid)

InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxybenzene-1,4-dicarboxylateGenerator
2-HydroxyterephthalateGenerator
2-Hydroxy-1,4-benzenedicarboxylic acidMeSH
Chemical FormulaC8H6O5
Average Molecular Weight182.131
Monoisotopic Molecular Weight182.021523293
IUPAC Name2-hydroxybenzene-1,4-dicarboxylic acid
Traditional Name2-hydroxybenzene-1,4-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(C(O)=O)C(O)=C1
InChI Identifier
InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChI KeyCDOWNLMZVKJRSC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-phthalic acid and derivatives
Alternative Parents
Substituents
  • Para_phthalic_acid
  • Salicylic acid
  • Salicylic acid or derivatives
  • Hydroxybenzoic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Dicarboxylic acid or derivatives
  • Vinylogous acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP1.13ALOGPS
logP1.63ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)2.3ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.55 m³·mol⁻¹ChemAxon
Polarizability16.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.9930932474
DeepCCS[M-H]-133.59530932474
DeepCCS[M-2H]-168.25730932474
DeepCCS[M+Na]+142.71630932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.532859911
AllCCS[M-H]-134.532859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-136.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxyterephthalic acidOC(=O)C1=CC=C(C(O)=O)C(O)=C13012.4Standard polar33892256
2-Hydroxyterephthalic acidOC(=O)C1=CC=C(C(O)=O)C(O)=C11526.8Standard non polar33892256
2-Hydroxyterephthalic acidOC(=O)C1=CC=C(C(O)=O)C(O)=C11658.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qi-1900000000-5ec18f9ca44c788beeb02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyterephthalic acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyterephthalic acid 10V, Positive-QTOFsplash10-00si-0900000000-196a165387aa8523e1202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyterephthalic acid 20V, Positive-QTOFsplash10-014i-0900000000-1645edf59709e4afb4582021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyterephthalic acid 40V, Positive-QTOFsplash10-0kmj-9400000000-c69b41f627b6f5ea7f312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyterephthalic acid 10V, Negative-QTOFsplash10-001i-0900000000-40f768d22c76c47d20f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyterephthalic acid 20V, Negative-QTOFsplash10-0006-9100000000-4a0f223e0585002b63d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyterephthalic acid 40V, Negative-QTOFsplash10-0006-9000000000-0c711b9efd5bce248a212021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID87783
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 ]