Showing metabocard for 2,4,5-trihydroxyphenylacetic acid (MMDBc0055299)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:48:39 UTC
Update Date2022-08-12 20:09:19 UTC
Metabolite IDMMDBc0055299
Metabolite Identification
Common Name2,4,5-trihydroxyphenylacetic acid
Description2,4,5-trihydroxyphenylacetate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on 2,4,5-trihydroxyphenylacetate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb824fa70>


  Mrv1652306172221482D          

 13 13  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
    0.7145    2.0625    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
    0.7145    1.2375    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
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fecb824fa70>

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3D SDF for #<Metabolite:0x00007fecb824fa70>

  Mrv1652306172221482D          

 13 13  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
    0.7145    2.0625    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
    0.7145    1.2375    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
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0055299

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CC1=CC(O)=C(O)C=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O5/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3,9-11H,2H2,(H,12,13)/p-1

> <INCHI_KEY>
FKWSAXDBQYTQDO-UHFFFAOYSA-M

> <FORMULA>
C8H7O5

> <MOLECULAR_WEIGHT>
183.14

> <EXACT_MASS>
183.029896905

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.180595379884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxymethyl)-4,5-dihydroxybenzen-1-olate

> <JCHEM_LOGP>
0.7002981403333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.320449924699822

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2758688634981

> <JCHEM_PKA_STRONGEST_BASIC>
-5.65165999316389

> <JCHEM_POLAR_SURFACE_AREA>
100.82000000000001

> <JCHEM_REFRACTIVITY>
53.858599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxymethyl)-4,5-dihydroxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb824fa70>
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PDB for #<Metabolite:0x00007fecb824fa70>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   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       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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    4    6                                                       
CONECT    2    4    8                                                       
CONECT    3    5    7                                                       
CONECT    4    1    2    5                                                  
CONECT    5    3    4    9                                                  
CONECT    6    1    7   10                                                  
CONECT    7    3    6   11                                                  
CONECT    8    2   12   13                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for #<Metabolite:0x00007fecb824fa70>
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SMILES for #<Metabolite:0x00007fecb824fa70>
OC(=O)CC1=CC(O)=C(O)C=C1[O-]
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INCHI for #<Metabolite:0x00007fecb824fa70>
InChI=1S/C8H8O5/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3,9-11H,2H2,(H,12,13)/p-1
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Synonyms
ValueSource
2,4,5-Trihydroxyphenylacetic acidGenerator
Molecular FormulaC8H7O5
Average Mass183.14
Monoisotopic Mass183.029896905
IUPAC Name2-(carboxymethyl)-4,5-dihydroxybenzen-1-olate
Traditional Name2-(carboxymethyl)-4,5-dihydroxybenzenolate
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC(O)=C(O)C=C1[O-]
InChI Identifier
InChI=1S/C8H8O5/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3,9-11H,2H2,(H,12,13)/p-1
InChI KeyFKWSAXDBQYTQDO-UHFFFAOYSA-M