Showing metabocard for 2,4,6-Trihydroxybenzoate (MMDBc0000835)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 23:04:51 UTC
Update Date2024-10-17 04:25:18 UTC
Metabolite IDMMDBc0000835
Metabolite Identification
Common Name2,4,6-Trihydroxybenzoate
Description2,4,6-Trihydroxybenzoic acid is found in garden onion. 2,4,6-Trihydroxybenzoic acid is isolated from onion skin (Allium sp.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91de38fbe0>


  Mrv0541 02241217272D          

 12 12  0  0  0  0            999 V2000
   -0.4125   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    0.0004    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91de38fbe0>

HMDB0029649
     RDKit          3D
2,4,6-Trihydroxybenzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.9563    2.3451   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    1.1733    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    0.7677    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    0.3785   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -0.8769    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -1.4884    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.5913    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.0508   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.7491   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    0.2123   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.9111   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    2.1802   -1.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.0250    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -1.2204    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -2.5810    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -1.6798    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    0.6287   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    2.6158   -1.7399 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11  4  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91de38fbe0>


  Mrv0541 02241217272D          

 12 12  0  0  0  0            999 V2000
   -0.4125   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    0.0004    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000835

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)

> <INCHI_KEY>
IBHWREHFNDMRPR-UHFFFAOYSA-N

> <FORMULA>
C7H6O5

> <MOLECULAR_WEIGHT>
170.1195

> <EXACT_MASS>
170.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.657401035337205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trihydroxybenzoic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.0201327589999996

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.940550946931085

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8289562714303624

> <JCHEM_PKA_STRONGEST_BASIC>
-5.466121618950358

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
39.2569

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f91de38fbe0>

HMDB0029649
     RDKit          3D
2,4,6-Trihydroxybenzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.9563    2.3451   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    1.1733    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    0.7677    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995    0.3785   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -0.8769    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -1.4884    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.5913    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.0508   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.7491   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    0.2123   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.9111   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    2.1802   -1.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.0250    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -1.2204    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -2.5810    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -1.6798    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    0.6287   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    2.6158   -1.7399 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11  4  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
M  END
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PDB for #<Metabolite:0x00007f91de38fbe0>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.770  -2.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.770  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.003   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.003   1.541   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.391   2.311   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.770   2.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.616   1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.616   0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.003  -2.311   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.849   2.311   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.391   0.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007f91de38fbe0>

COMPND    HMDB0029649
HETATM    1  O1  UNL     1      -1.956   2.345  -0.409  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.904   1.173   0.115  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.045   0.768   0.766  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.700   0.378  -0.004  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.547  -0.877   0.518  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.541  -1.488   1.205  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.659  -1.591   0.361  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.714  -1.051  -0.318  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.922  -1.749  -0.483  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.574   0.212  -0.848  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.400   0.911  -0.697  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.243   2.180  -1.224  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.263   1.025   1.738  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.450  -1.220   1.449  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.782  -2.581   0.771  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.683  -1.680   0.182  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.412   0.629  -1.382  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.017   2.616  -1.740  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   11
CONECT    5    6    7
CONECT    6   14
CONECT    7    8    8   15
CONECT    8    9   10
CONECT    9   16
CONECT   10   11   11   17
CONECT   11   12
CONECT   12   18
END
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SMILES for #<Metabolite:0x00007f91de38fbe0>

OC(=O)C1=C(O)C=C(O)C=C1O
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INCHI for #<Metabolite:0x00007f91de38fbe0>

InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)
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Synonyms
ValueSource
2,4,6-TrihydroxybenzoateGenerator
Sodium 2,4,6-trihydroxybenzoateMeSH
2,4, 6-Trihydroxy benzoic acidHMDB
2,4,6-Trichydroxybenzoic acidHMDB
2,4,6-Trihydroxy benzoic acidHMDB
2,4,6-Trihydroxy-benzoic acidHMDB
2,4,6-Trihydroxybenzene carboxylic acidHMDB
Phloroglucincarboxylic acidHMDB
Phloroglucinic acidHMDB
Phloroglucinol carboxylic acidHMDB
Phloroglucinolcarboxylic acidHMDB
Molecular FormulaC7H6O5
Average Mass170.1195
Monoisotopic Mass170.021523302
IUPAC Name2,4,6-trihydroxybenzoic acid
Traditional Name2,4,6-trihydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(O)C=C(O)C=C1O
InChI Identifier
InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)
InChI KeyIBHWREHFNDMRPR-UHFFFAOYSA-N