Showing metabocard for beta-Alanine (MMDBc0000018)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:24:57 UTC
Update Date2024-09-29 09:51:02 UTC
Metabolite IDMMDBc0000018
Metabolite Identification
Common Namebeta-Alanine
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f53b9adf020>

  Mrv1652309272007332D          

  6  5  0  0  0  0            999 V2000
    1.1041    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f53b9adf020>

HMDB0000056
     RDKit          3D
beta-Alanine
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.7109    0.3637    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.5095   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.6359   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.6597   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.6835   -0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    0.7158   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.7934    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    0.9479    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -1.5404   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.2503   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.1606    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.2717   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    0.2043    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f53b9adf020>

  Mrv1652309272007332D          

  6  5  0  0  0  0            999 V2000
    1.1041    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000018

> <DATABASE_NAME>
MIME

> <SMILES>
NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <INCHI_KEY>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.617827871827803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanoic acid

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-3.173589452576714

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084398800362644

> <JCHEM_PKA_STRONGEST_BASIC>
10.307201201262663

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β alanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f53b9adf020>

HMDB0000056
     RDKit          3D
beta-Alanine
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.7109    0.3637    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.5095   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.6359   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.6597   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.6835   -0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    0.7158   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.7934    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    0.9479    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -1.5404   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.2503   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.1606    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.2717   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    0.2043    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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PDB for #<Metabolite:0x00007f53b9adf020>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       2.061   0.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.395  -0.350   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.727  -0.350   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.061   1.960   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.728   0.420   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.062  -0.350   0.000  0.00  0.00           N+0
CONECT    1    2    4    3                                                  
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007f53b9adf020>

COMPND    HMDB0000056
HETATM    1  N1  UNL     1       1.711   0.364   0.574  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.044  -0.509  -0.333  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.441  -0.636  -0.087  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.134   0.660  -0.200  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.488   1.684  -0.470  1.00  0.00           O  
HETATM    6  O2  UNL     1      -2.491   0.716  -0.004  1.00  0.00           O  
HETATM    7  H1  UNL     1       1.126   0.793   1.302  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.453   0.948   0.177  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.474  -1.540  -0.180  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.262  -0.250  -1.383  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.685  -1.161   0.834  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.832  -1.272  -0.935  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.998   0.204   0.704  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5    5    6
CONECT    6   13
END
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SMILES for #<Metabolite:0x00007f53b9adf020>

NCCC(O)=O
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INCHI for #<Metabolite:0x00007f53b9adf020>

InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
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Synonyms
Molecular FormulaC3H7NO2
Average Mass89.0932
Monoisotopic Mass89.047678473
IUPAC Name3-aminopropanoic acid
Traditional Nameβ alanine
CAS Registry Number107-95-9
SMILES
NCCC(O)=O
InChI Identifier
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChI KeyUCMIRNVEIXFBKS-UHFFFAOYSA-N