Showing metabocard for 2,6-Dihydroxybenzoic acid (MMDBc0048014)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-19 21:49:43 UTC
Update Date2022-09-01 02:13:52 UTC
Metabolite IDMMDBc0048014
Metabolite Identification
Common Name2,6-Dihydroxybenzoic acid
Description2,6-dihydroxybenzoic acid is a secondary metabolite of salicylic acid which has been hydrolyzed by liver enzymes during phase I metabolism.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe29b77b868>

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 #<Metabolite:0x00007fe29b77b868>

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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3D SDF for #<Metabolite:0x00007fe29b77b868>

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>
MMDBc0048014

> <DATABASE_NAME>
MIME

> <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

$$$$
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3D-SDF for #<Metabolite:0x00007fe29b77b868>

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 #<Metabolite:0x00007fe29b77b868>

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 #<Metabolite:0x00007fe29b77b868>

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 #<Metabolite:0x00007fe29b77b868>

OC(=O)C1=C(O)C=CC=C1O
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INCHI for #<Metabolite:0x00007fe29b77b868>

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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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
Molecular FormulaC7H6O4
Average Mass154.121
Monoisotopic Mass154.026608673
IUPAC Name2,6-dihydroxybenzoic acid
Traditional Name2,6-dihydroxybenzoic acid
CAS Registry NumberNot Available
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