Showing metabocard for 3-chloro-L-alanine (MMDBc0054218)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:59:39 UTC
Update Date2022-09-01 02:27:52 UTC
Metabolite IDMMDBc0054218
Metabolite Identification
Common Name3-chloro-L-alanine
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92055de820>


  Mrv0541 08131209032D          

  8  7  0  0  0  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
    1.2375    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   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  0  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
  4  1  1  0  0  0  0
  2  5  1  1  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f92055de820>

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3D SDF for #<Metabolite:0x00007f92055de820>

  Mrv0541 08131209032D          

  8  7  0  0  0  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
    1.2375    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   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  0  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
  4  1  1  0  0  0  0
  2  5  1  1  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054218

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
ASBJGPTTYPEMLP-REOHCLBHSA-N

> <FORMULA>
C3H6ClNO2

> <MOLECULAR_WEIGHT>
123.538

> <EXACT_MASS>
123.008706148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.513632711671086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-chloropropanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-2.5328992268170216

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7038733419705379

> <JCHEM_PKA_STRONGEST_BASIC>
8.516486842376407

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
25.092000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-L-alanine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92055de820>
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PDB for #<Metabolite:0x00007f92055de820>
HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5    8                                             
CONECT    3    2    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007f92055de820>
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SMILES for #<Metabolite:0x00007f92055de820>
[H][C@](N)(CCl)C(O)=O
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INCHI for #<Metabolite:0x00007f92055de820>
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1
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Synonyms
ValueSource
3-Chloroalanine hydrochloride, (L-ala)-isomerMeSH
3-Chloroalanine, (DL-ala)-isomerMeSH
3-chloro-D-AlanineMeSH
3-ChloroalanineMeSH
3-Chloroalanine hydrochloride, (DL-ala)-isomerMeSH
N-ChloroalanineMeSH
beta-ChloroalanineMeSH
3-Chloroalanine, (D-ala)-isomerMeSH
3-Chloroalanine, (L-ala)-isomerMeSH
beta-chloro-L-AlanineMeSH
3-Chloroalanine hydrochloride, (D-ala)-isomerMeSH
beta-chloro-D-AlanineMeSH
Molecular FormulaC3H6ClNO2
Average Mass123.538
Monoisotopic Mass123.008706148
IUPAC Name(2R)-2-amino-3-chloropropanoic acid
Traditional Name3-chloro-L-alanine
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCl)C(O)=O
InChI Identifier
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1
InChI KeyASBJGPTTYPEMLP-REOHCLBHSA-N