Showing metabocard for 2-amino-5-chloro-5-hexenoic acid (MMDBc0015408)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 06:13:52 UTC
Update Date2025-10-07 16:06:24 UTC
Metabolite IDMMDBc0015408
Metabolite Identification
Common Name2-amino-5-chloro-5-hexenoic acid
Description2-amino-5-chloro-5-hexenoic acid is a non-proteinogenic amino acid. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab20f8b70>


  Mrv1533004171501342D          

 10  9  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9ab20f8b70>

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3D SDF for #<Metabolite:0x00007f9ab20f8b70>

  Mrv1533004171501342D          

 10  9  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015408

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CCC(Cl)=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10ClNO2/c1-4(7)2-3-5(8)6(9)10/h5H,1-3,8H2,(H,9,10)

> <INCHI_KEY>
IFFHOISHOWGDDA-UHFFFAOYSA-N

> <FORMULA>
C6H10ClNO2

> <MOLECULAR_WEIGHT>
163.6

> <EXACT_MASS>
163.0400063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.682243200253037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-chlorohex-5-enoic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-1.652648048912468

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.112202534974888

> <JCHEM_PKA_STRONGEST_BASIC>
9.515887939737581

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
39.1376

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-chlorohex-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9ab20f8b70>
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PDB for #<Metabolite:0x00007f9ab20f8b70>
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       4.620   1.127   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    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:0x00007f9ab20f8b70>
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SMILES for #<Metabolite:0x00007f9ab20f8b70>
NC(CCC(Cl)=C)C(O)=O
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INCHI for #<Metabolite:0x00007f9ab20f8b70>
InChI=1S/C6H10ClNO2/c1-4(7)2-3-5(8)6(9)10/h5H,1-3,8H2,(H,9,10)
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Synonyms
ValueSource
2-Amino-5-chlorohex-5-enoateGenerator
Molecular FormulaC6H10ClNO2
Average Mass163.6
Monoisotopic Mass163.0400063
IUPAC Name2-amino-5-chlorohex-5-enoic acid
Traditional Name2-amino-5-chlorohex-5-enoic acid
CAS Registry NumberNot Available
SMILES
NC(CCC(Cl)=C)C(O)=O
InChI Identifier
InChI=1S/C6H10ClNO2/c1-4(7)2-3-5(8)6(9)10/h5H,1-3,8H2,(H,9,10)
InChI KeyIFFHOISHOWGDDA-UHFFFAOYSA-N