Showing metabocard for (3S)-3-hydroxypentanoic acid (MMDBc0054929)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:37:59 UTC
Update Date2022-08-12 20:09:09 UTC
Metabolite IDMMDBc0054929
Metabolite Identification
Common Name(3S)-3-hydroxypentanoic acid
Description(3S)-hydroxyvalerate belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review a small amount of articles have been published on (3S)-hydroxyvalerate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca1de8588>


  Mrv1652306172221372D          

  9  8  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   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
    1.2375    0.7145    0.0000 C   0  0  1  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
    1.2375   -0.1105    0.0000 O   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  5  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  6  1  6  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  4  9  1  6  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007feca1de8588>

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3D SDF for #<Metabolite:0x00007feca1de8588>

  Mrv1652306172221372D          

  9  8  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   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
    1.2375    0.7145    0.0000 C   0  0  1  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
    1.2375   -0.1105    0.0000 O   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  5  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  6  1  6  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  4  9  1  6  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
MMDBc0054929

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m0/s1

> <INCHI_KEY>
REKYPYSUBKSCAT-BYPYZUCNSA-M

> <FORMULA>
C5H9O3

> <MOLECULAR_WEIGHT>
117.125

> <EXACT_MASS>
117.05571773

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.531393894658727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-hydroxypentanoate

> <JCHEM_LOGP>
0.13551639566666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.297523317831931

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.558402482827193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7946405200846556

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
38.8252

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feca1de8588>
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PDB for #<Metabolite:0x00007feca1de8588>
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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O-1
HETATM    9  H   UNK     0       2.310   2.874   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    4    5                                                       
CONECT    4    2    3    6    9                                             
CONECT    5    3    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007feca1de8588>
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SMILES for #<Metabolite:0x00007feca1de8588>
[H][C@](O)(CC)CC([O-])=O
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INCHI for #<Metabolite:0x00007feca1de8588>
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m0/s1
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Synonyms
ValueSource
(3S)-3-HydroxypentanoateChEBI
(S)-3-HydroxyvalerateChEBI
(3S)-3-Hydroxypentanoic acidGenerator
(S)-3-Hydroxyvaleric acidGenerator
(3S)-Hydroxyvaleric acidGenerator
Molecular FormulaC5H9O3
Average Mass117.125
Monoisotopic Mass117.05571773
IUPAC Name(3S)-3-hydroxypentanoate
Traditional Name(3S)-3-hydroxypentanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CC)CC([O-])=O
InChI Identifier
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m0/s1
InChI KeyREKYPYSUBKSCAT-BYPYZUCNSA-M