Showing metabocard for (S)-2-chloropropanoic acid (MMDBc0055057)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:40:55 UTC
Update Date2022-08-12 20:09:12 UTC
Metabolite IDMMDBc0055057
Metabolite Identification
Common Name(S)-2-chloropropanoic acid
Description(S)-2-chloropropanoate, also known as (S)-2-chloropropionic acid, belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom. Based on a literature review a small amount of articles have been published on (S)-2-chloropropanoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9b814a0>


  Mrv1652306172221402D          

  7  6  0  0  1  0            999 V2000
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  2  7  1  1  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00005645c9b814a0>

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3D SDF for #<Metabolite:0x00005645c9b814a0>

  Mrv1652306172221402D          

  7  6  0  0  1  0            999 V2000
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  2  7  1  1  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0055057

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1

> <INCHI_KEY>
GAWAYYRQGQZKCR-REOHCLBHSA-M

> <FORMULA>
C3H4ClO2

> <MOLECULAR_WEIGHT>
107.51

> <EXACT_MASS>
106.9905306

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.807907321698949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-chloropropanoate

> <JCHEM_LOGP>
0.8827623379999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4175815958438087

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
32.7279

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-chloropropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9b814a0>
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PDB for #<Metabolite:0x00005645c9b814a0>
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       1.540   2.667   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   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       3.850   1.334   0.000  0.00  0.00          Cl+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    7  H   UNK     0       0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00005645c9b814a0>
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SMILES for #<Metabolite:0x00005645c9b814a0>
[H][C@@](C)(Cl)C([O-])=O
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INCHI for #<Metabolite:0x00005645c9b814a0>
InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1
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Synonyms
ValueSource
(S)-2-ChloropropionateChEBI
(S)-2-Chloropropionic acidGenerator
(S)-2-Chloropropanoic acidGenerator
Molecular FormulaC3H4ClO2
Average Mass107.51
Monoisotopic Mass106.9905306
IUPAC Name(2S)-2-chloropropanoate
Traditional Name(2S)-2-chloropropanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(Cl)C([O-])=O
InChI Identifier
InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1
InChI KeyGAWAYYRQGQZKCR-REOHCLBHSA-M