Showing metabocard for 5-hydroxy furancarboxylic acid (MMDBc0034225)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:21:26 UTC
Update Date2024-04-30 20:22:38 UTC
Metabolite IDMMDBc0034225
Metabolite Identification
Common Name5-hydroxy furancarboxylic acid
Description5-Hydroxy-2-furoic acid belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. 5-Hydroxy-2-furoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46ed319e18>


  Mrv0541 06081214512D          

  9  9  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46ed319e18>

HMDB0059784
     RDKit          3D
5-Hydroxy-2-furoic acid
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.8145    2.2999   -0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    1.0494   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.3478   -0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    0.4109   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -0.9697   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.2019   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    0.0684    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.2517    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.9652   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.3936   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.7084   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.1646   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.0449   -0.1348 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
  7  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46ed319e18>


  Mrv0541 06081214512D          

  9  9  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0034225

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)C1=CC=C(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)

> <INCHI_KEY>
JVUTYZQGCHCOPB-UHFFFAOYSA-N

> <FORMULA>
C5H4O4

> <MOLECULAR_WEIGHT>
128.0829

> <EXACT_MASS>
128.010958616

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.85476857727577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxyfuran-2-carboxylic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.476801055

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.287584372617771

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1341256897095877

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2088140406705135

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
26.9393

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyfuran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f46ed319e18>

HMDB0059784
     RDKit          3D
5-Hydroxy-2-furoic acid
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.8145    2.2999   -0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    1.0494   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.3478   -0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    0.4109   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -0.9697   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.2019   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    0.0684    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.2517    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.9652   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.3936   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.7084   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.1646   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.0449   -0.1348 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
  7  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
M  END
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PDB for #<Metabolite:0x00007f46ed319e18>

HEADER    PROTEIN                                 08-JUN-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-12         0                                  
HETATM    1  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f46ed319e18>

COMPND    HMDB0059784
HETATM    1  O1  UNL     1       1.815   2.300  -0.516  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.759   1.049  -0.548  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.928   0.348  -0.776  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.465   0.411  -0.342  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.239  -0.970  -0.349  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.101  -1.202  -0.121  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.647   0.068   0.017  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.006   0.252   0.262  1.00  0.00           O  
HETATM    9  O4  UNL     1      -0.699   0.965  -0.119  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.265  -0.394  -0.166  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.025  -1.708  -0.511  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.569  -2.165  -0.071  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.474   1.045  -0.135  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    5    9
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   13
END
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SMILES for #<Metabolite:0x00007f46ed319e18>

OC(=O)C1=CC=C(O)O1
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INCHI for #<Metabolite:0x00007f46ed319e18>

InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)
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Synonyms
ValueSource
5-Hydroxy-2-furoateGenerator
5-Hydroxyfuran-2-carboxylateGenerator
Molecular FormulaC5H4O4
Average Mass128.0829
Monoisotopic Mass128.010958616
IUPAC Name5-hydroxyfuran-2-carboxylic acid
Traditional Name5-hydroxyfuran-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(O)O1
InChI Identifier
InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)
InChI KeyJVUTYZQGCHCOPB-UHFFFAOYSA-N