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Showing metabocard for 2,6-Dihydroxybenzoic acid (HMDB0013676)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-04-03 14:10:30 UTC
Update Date2023-02-21 17:18:00 UTC
HMDB IDHMDB0013676
Secondary Accession Numbers
  • HMDB13676
Metabolite Identification
Common Name2,6-Dihydroxybenzoic acid
Description2,6-Dihydroxybenzoic acid, also known as 6-hydroxysalicylic acid or gamma-resorcylic acid, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2,6-Dihydroxybenzoic acid is found, on average, in the highest concentration within beer and olives (Olea europaea). 2,6-Dihydroxybenzoic acid has also been detected, but not quantified in, strawberries (Fragaria X ananassa). This could make 2,6-dihydroxybenzoic acid a potential biomarker for the consumption of these foods. 2,6-Dihydroxybenzoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2,6-Dihydroxybenzoic acid.
Structure
Data?1676999880
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013676 (2,6-Dihydroxybenzoic acid)

2,6-Dihydroxybenzoic acid
  Mrv1652303102016532D          

 11 11  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
    2.1434    1.2375    0.0000 O   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 O   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0013676 (2,6-Dihydroxybenzoic acid)

HMDB0013676
     RDKit          3D
2,6-Dihydroxybenzoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.9963    1.9678   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    0.7202   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -0.0126   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    0.1775   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.1565    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -2.1223    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -1.5891    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -0.6869    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.6586   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    1.0599   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    2.4035   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -0.0873    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.0311    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -2.6546    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -1.0800    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    1.3740   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    3.0588   -0.3942 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  3 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
M  END
Download

3D SDF for HMDB0013676 (2,6-Dihydroxybenzoic acid)

2,6-Dihydroxybenzoic acid
  Mrv1652303102016532D          

 11 11  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
    2.1434    1.2375    0.0000 O   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 O   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013676

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(O)C=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)

> <INCHI_KEY>
AKEUNCKRJATALU-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.673414430971047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
2.3236980806666665

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.256501187441199

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5141995841754006

> <JCHEM_PKA_STRONGEST_BASIC>
-5.989155147862662

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013676 (2,6-Dihydroxybenzoic acid)

HMDB0013676
     RDKit          3D
2,6-Dihydroxybenzoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.9963    1.9678   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    0.7202   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -0.0126   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    0.1775   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -1.1565    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -2.1223    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -1.5891    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -0.6869    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.6586   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    1.0599   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    2.4035   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -0.0873    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.0311    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -2.6546    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -1.0800    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    1.3740   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    3.0588   -0.3942 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  3 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
M  END
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PDB for HMDB0013676 (2,6-Dihydroxybenzoic acid)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2,6-Dihydroxybenzoic acid                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         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  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0013676 (2,6-Dihydroxybenzoic acid)

COMPND    HMDB0013676
HETATM    1  O1  UNL     1      -1.996   1.968  -0.323  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.820   0.720  -0.173  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.981  -0.013  -0.109  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.488   0.177  -0.084  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.223  -1.156   0.077  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.191  -2.122   0.173  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.113  -1.589   0.153  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.149  -0.687   0.067  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.909   0.659  -0.096  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.596   1.060  -0.168  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.304   2.404  -0.331  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.424  -0.087   0.817  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.168  -2.031   0.144  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.276  -2.655   0.282  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.157  -1.080   0.132  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.725   1.374  -0.165  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.061   3.059  -0.394  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    5   10
CONECT    5    6    7
CONECT    6   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   11
CONECT   11   17
END
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SMILES for HMDB0013676 (2,6-Dihydroxybenzoic acid)

OC(=O)C1=C(O)C=CC=C1O
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INCHI for HMDB0013676 (2,6-Dihydroxybenzoic acid)

InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Hydroxysalicylic acidChEBI
gamma-Resorcylic acidChEBI
6-HydroxysalicylateGenerator
g-ResorcylateGenerator
g-Resorcylic acidGenerator
gamma-ResorcylateGenerator
Γ-resorcylateGenerator
Γ-resorcylic acidGenerator
2,6-DihydroxybenzoateGenerator
2,6-Dihydroxy-benzoic acidHMDB
2,6-Dihydroxybenzoic acid (acd/name 4.0)HMDB
2,6-Resorcylic acidHMDB
2-CarboxyresorcinolHMDB
BenzoateHMDB
Benzoic acidHMDB
Chemical FormulaC7H6O4
Average Molecular Weight154.121
Monoisotopic Molecular Weight154.026608673
IUPAC Name2,6-dihydroxybenzoic acid
Traditional Name2,6-dihydroxybenzoic acid
CAS Registry Number303-07-1
SMILES
OC(=O)C1=C(O)C=CC=C1O
InChI Identifier
InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
InChI KeyAKEUNCKRJATALU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Salicylic acid
  • Benzoic acid
  • Benzoyl
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 °CNot Available
Boiling Point343.66 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility9.56 mg/mLNot Available
LogP2.20Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.49 g/LALOGPS
logP1.28ALOGPS
logP2.32ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.28 m³·mol⁻¹ChemAxon
Polarizability13.67 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
DarkChem[M+H]+132.58931661259
DarkChem[M-H]-126.75431661259
DeepCCS[M+H]+133.04630932474
DeepCCS[M-H]-130.57930932474
DeepCCS[M-2H]-166.49330932474
DeepCCS[M+Na]+141.43230932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+137.032859911
AllCCS[M+Na]+138.232859911
AllCCS[M-H]-125.732859911
AllCCS[M+Na-2H]-127.032859911
AllCCS[M+HCOO]-128.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dihydroxybenzoic acidOC(=O)C1=C(O)C=CC=C1O2563.6Standard polar33892256
2,6-Dihydroxybenzoic acidOC(=O)C1=C(O)C=CC=C1O1528.8Standard non polar33892256
2,6-Dihydroxybenzoic acidOC(=O)C1=C(O)C=CC=C1O1397.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dihydroxybenzoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O)C=CC=C1O1550.6Semi standard non polar33892256
2,6-Dihydroxybenzoic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC=CC(O)=C1C(=O)O1603.2Semi standard non polar33892256
2,6-Dihydroxybenzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O)C=CC=C1O[Si](C)(C)C1631.6Semi standard non polar33892256
2,6-Dihydroxybenzoic acid,2TMS,isomer #2C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1C(=O)O1648.9Semi standard non polar33892256
2,6-Dihydroxybenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C=CC=C1O[Si](C)(C)C1762.7Semi standard non polar33892256
2,6-Dihydroxybenzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC=C1O1793.6Semi standard non polar33892256
2,6-Dihydroxybenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1C(=O)O1872.2Semi standard non polar33892256
2,6-Dihydroxybenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O)C=CC=C1O[Si](C)(C)C(C)(C)C2105.2Semi standard non polar33892256
2,6-Dihydroxybenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O2181.7Semi standard non polar33892256
2,6-Dihydroxybenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1O[Si](C)(C)C(C)(C)C2411.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w2i-4900000000-e371483679ffb975b0b72017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxybenzoic acid GC-MS (3 TMS) - 70eV, Positivesplash10-05gi-5092000000-75920741b3da9d4723932017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxybenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 10V, Negative-QTOFsplash10-0zfr-0900000000-047fb76c7edd9d8a1a112021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 20V, Negative-QTOFsplash10-0aor-9800000000-bd52d2bc7f788640b45e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 40V, Negative-QTOFsplash10-0006-9000000000-cdef27f177ed57f154f52021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 10V, Positive-QTOFsplash10-0a4r-0900000000-d899ed75ac04fcbce2132015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 20V, Positive-QTOFsplash10-000i-0900000000-61b442ba35921bf159032015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 40V, Positive-QTOFsplash10-00kr-9700000000-af21042a1145ed08d24f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 10V, Negative-QTOFsplash10-0pb9-0900000000-b2d93bd5c6cc2201063c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 20V, Negative-QTOFsplash10-0a4i-0900000000-b40aa1f15c5c8ca999612015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 40V, Negative-QTOFsplash10-0a4i-7900000000-d0ea5ade8665254992462015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 10V, Positive-QTOFsplash10-000i-0900000000-1d3dc5a6ec26910a12df2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 20V, Positive-QTOFsplash10-000i-2900000000-2405474149bdbe719ff72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 40V, Positive-QTOFsplash10-0pvr-9500000000-3b04c7ddb3ecbcc8f3af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 10V, Negative-QTOFsplash10-0a4r-0900000000-c5748c55776248a64a562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 20V, Negative-QTOFsplash10-0a4i-3900000000-0d33dcb468f21e33c8b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxybenzoic acid 40V, Negative-QTOFsplash10-014i-9100000000-2081dc4c4961d29b4fff2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.014 +/- 0.008 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.011 +/- 0.003 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.022 +/- 0.008 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.026 +/- 0.007 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.012 +/- 0.005 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.005 +/- 0.002 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.01 +/- 0.003 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.009 +/- 0.002 uMAdult (>18 years old)Male
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.09 +/- 0.057 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID437
FooDB IDFDB000845
KNApSAcK IDC00032618
Chemspider ID8974
KEGG Compound IDNot Available
BioCyc IDCPD-8816
BiGG IDNot Available
Wikipedia Link2,6-Dihydroxybenzoic_acid
METLIN IDNot Available
PubChem Compound9338
PDB IDGRE
ChEBI ID68465
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1166771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]