Showing metabocard for 3-hydroxy-2-methylpropanoic acid (MMDBc0054223)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:59:56 UTC
Update Date2022-09-01 02:27:54 UTC
Metabolite IDMMDBc0054223
Metabolite Identification
Common Name3-hydroxy-2-methylpropanoic acid
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb362ae60>


  Mrv1652303231706122D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    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
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fecb362ae60>

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3D SDF for #<Metabolite:0x00007fecb362ae60>

  Mrv1652303231706122D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    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
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0054223

> <DATABASE_NAME>
MIME

> <SMILES>
CC(CO)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1

> <INCHI_KEY>
DBXBTMSZEOQQDU-UHFFFAOYSA-M

> <FORMULA>
C4H7O3

> <MOLECULAR_WEIGHT>
103.098

> <EXACT_MASS>
103.040067665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.58153451638059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-methylpropanoate

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.26059474566666674

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.518589741896943

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.365338407814565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6927927583619056

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
34.4569

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyisobutyrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb362ae60>
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PDB for #<Metabolite:0x00007fecb362ae60>
HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0       3.850   1.334   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  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00007fecb362ae60>
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SMILES for #<Metabolite:0x00007fecb362ae60>
CC(CO)C([O-])=O
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INCHI for #<Metabolite:0x00007fecb362ae60>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1
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Synonyms
ValueSource
3-Hydroxy-2-isobutyric acidGenerator
3-Hydroxy-2-methylpropanoateHMDB
3-Hydroxy-2-methylpropanoic acidHMDB
3-Hydroxy-2-methylpropionateHMDB
3-Hydroxy-2-methylpropionic acidHMDB
Molecular FormulaC4H7O3
Average Mass103.098
Monoisotopic Mass103.040067665
IUPAC Name3-hydroxy-2-methylpropanoate
Traditional Name3-hydroxyisobutyrate
CAS Registry NumberNot Available
SMILES
CC(CO)C([O-])=O
InChI Identifier
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1
InChI KeyDBXBTMSZEOQQDU-UHFFFAOYSA-M