Showing metabocard for 2-Dehydropantoic acid (MMDBc0032918)

Plant
Animal
Pharmaceutical
Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 04:27:20 UTC
Update Date2025-10-07 16:07:52 UTC
Metabolite IDMMDBc0032918
Metabolite Identification
Common Name2-Dehydropantoic acid
Description2-Dehydropantoic acid is a carboxylic acid and a derivative of pantothenic acid. There is little literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9a94875c40>


  Mrv0541 02231217112D          

 10  9  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9a94875c40>

HMDB0304068
     RDKit          3D
2-dehydropantoate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.6665    1.2184   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    0.2481    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    1.0061    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.9180    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.5934   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.1781    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    0.0406    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -0.8300   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.0760   -2.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.2018   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    1.7644   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    0.6344   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    1.9542   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.3294    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.4166    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    1.8233    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -1.6737    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -0.5497    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -1.4608   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -0.9539   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9a94875c40>


  Mrv0541 02231217112D          

 10  9  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032918

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(CO)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)

> <INCHI_KEY>
PKVVTUWHANFMQC-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.833096792405735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3,3-dimethyl-2-oxobutanoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
0.5846392240000005

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.980989916536032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.245393682919492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.820508568337858

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.4668

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketopantoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9a94875c40>

HMDB0304068
     RDKit          3D
2-dehydropantoate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.6665    1.2184   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    0.2481    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    1.0061    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.9180    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.5934   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.1781    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    0.0406    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -0.8300   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.0760   -2.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.2018   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    1.7644   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    0.6344   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    1.9542   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.3294    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.4166    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    1.8233    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -1.6737    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -0.5497    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -1.4608   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -0.9539   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
M  END
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PDB for #<Metabolite:0x00007f9a94875c40>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   0.564   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f9a94875c40>

COMPND    HMDB0304068
HETATM    1  C1  UNL     1      -0.667   1.218  -0.804  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.229   0.248   0.272  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.408   1.006   1.598  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.194  -0.918   0.256  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.234  -1.593  -0.955  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.164  -0.178   0.143  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.935   0.041   1.131  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.751  -0.830  -1.010  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.073  -1.076  -2.035  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.083  -1.202  -1.016  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.545   1.764  -0.403  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.043   0.634  -1.683  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.099   1.954  -1.065  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.213   0.329   2.439  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.427   1.417   1.566  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.318   1.823   1.607  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.836  -1.674   1.011  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.215  -0.550   0.553  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.097  -1.461  -1.390  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.683  -0.954  -0.214  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    6
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5   19
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for #<Metabolite:0x00007f9a94875c40>

CC(C)(CO)C(=O)C(O)=O
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INCHI for #<Metabolite:0x00007f9a94875c40>

InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
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Synonyms
ValueSource
Ketopantoic acidChEBI
KetopantoateGenerator
2-Dehydropantoic acidGenerator
2-DehydropantoateChEBI, Generator
Molecular FormulaC6H10O4
Average Mass146.1412
Monoisotopic Mass146.057908808
IUPAC Name4-hydroxy-3,3-dimethyl-2-oxobutanoic acid
Traditional Nameketopantoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(CO)C(=O)C(O)=O
InChI Identifier
InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
InChI KeyPKVVTUWHANFMQC-UHFFFAOYSA-N