Showing metabocard for 2,4-Diaminobutyric acid (MMDBc0030358)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:06 UTC
Update Date2022-08-31 17:44:20 UTC
Metabolite IDMMDBc0030358
Metabolite Identification
Common Name2,4-Diaminobutyric acid
Description2,4-Diaminobutyric acid is a diamino acid which is butyric acid with a hydrogen at position 2 and a hydrogen at position 4 replaced by amino groups. (ChEBI)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12404ab2e0>


  Mrv1652305261923562D          

  8  7  0  0  0  0            999 V2000
    1.2375    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
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   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  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12404ab2e0>

HMDB0002362
     RDKit          3D
2,4-Diaminobutyric acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.7649    0.4925    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    0.1694   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    0.2656    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.0626   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -1.4136   -0.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -0.0122    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.0591    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.1349    1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -0.3003    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    1.4063    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -0.8577   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.8567   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.4604    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    1.2709    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.6449   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -1.9747   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.8794   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    1.7787    1.0814 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  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12404ab2e0>


  Mrv1652305261923562D          

  8  7  0  0  0  0            999 V2000
    1.2375    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
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   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  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030358

> <DATABASE_NAME>
MIME

> <SMILES>
NCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)

> <INCHI_KEY>
OGNSCSPNOLGXSM-UHFFFAOYSA-N

> <FORMULA>
C4H10N2O2

> <MOLECULAR_WEIGHT>
118.1344

> <EXACT_MASS>
118.074227574

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.790777046983148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-diaminobutanoic acid

> <ALOGPS_LOGP>
-3.66

> <JCHEM_LOGP>
-4.0127487706017835

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.546541066724605

> <JCHEM_PKA_STRONGEST_BASIC>
9.952302620531269

> <JCHEM_POLAR_SURFACE_AREA>
89.33999999999999

> <JCHEM_REFRACTIVITY>
28.5639

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diaminobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f12404ab2e0>

HMDB0002362
     RDKit          3D
2,4-Diaminobutyric acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.7649    0.4925    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    0.1694   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    0.2656    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.0626   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -1.4136   -0.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -0.0122    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -1.0591    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.1349    1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -0.3003    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    1.4063    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -0.8577   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.8567   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.4604    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    1.2709    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.6449   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -1.9747   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -1.8794   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    1.7787    1.0814 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  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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PDB for #<Metabolite:0x00007f12404ab2e0>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.310   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       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.357   1.334   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+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+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    4    6                                                  
CONECT    4    3    7    8                                                  
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007f12404ab2e0>

COMPND    HMDB0002362
HETATM    1  N1  UNL     1       2.765   0.492   0.036  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.558   0.169  -0.687  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.407   0.266   0.282  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.920  -0.063  -0.402  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.833  -1.414  -0.915  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.959  -0.012   0.637  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.586  -1.059   0.924  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.299   1.135   1.335  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.041  -0.300   0.658  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.732   1.406   0.508  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.657  -0.858  -1.089  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.407   0.857  -1.531  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.595  -0.460   1.094  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.393   1.271   0.734  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.101   0.645  -1.235  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.099  -1.975  -0.437  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.748  -1.879  -0.992  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.009   1.779   1.081  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    6   15
CONECT    5   16   17
CONECT    6    7    7    8
CONECT    8   18
END
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SMILES for #<Metabolite:0x00007f12404ab2e0>

NCCC(N)C(O)=O
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INCHI for #<Metabolite:0x00007f12404ab2e0>

InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)
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Synonyms
ValueSource
2,4-Diaminobutanoic acidChEBI
alpha,gamma-Diaminobutanoic acidChEBI
alpha,gamma-Diaminobutyric acidChEBI
DbuChEBI
2,4-DiaminobutanoateGenerator
a,g-DiaminobutanoateGenerator
a,g-Diaminobutanoic acidGenerator
alpha,gamma-DiaminobutanoateGenerator
Α,γ-diaminobutanoateGenerator
Α,γ-diaminobutanoic acidGenerator
a,g-DiaminobutyrateGenerator
a,g-Diaminobutyric acidGenerator
alpha,gamma-DiaminobutyrateGenerator
Α,γ-diaminobutyrateGenerator
Α,γ-diaminobutyric acidGenerator
2,4-DiaminobutyrateGenerator
(RS)-2,4-Diaminobutyric acidHMDB
2,4-diamino-ButanoateHMDB
2,4-diamino-Butanoic acidHMDB
2,4-diamino-Butyric acidHMDB
2,4-diamino-N-Butyric acidHMDB
DL-2,4-diamino-N-Butyric acidHMDB
DL-2,4-DiaminobutanoateHMDB
DL-2,4-Diaminobutanoic acidHMDB
DL-2,4-Diaminobutyric acidHMDB
DL-alpha,gamma-Diaminobutyric acidHMDB
2,4-Diaminobutyric acid dihydrochloride, (+-)-isomerMeSH, HMDB
2,4-Diaminobutyric acid monohydrochloride, (S)-isomerMeSH, HMDB
2,4-Diaminobutyric acid, (+)-isomerMeSH, HMDB
2,4-Diaminobutyric acid, (+-)-isomerMeSH, HMDB
2,4-Diaminobutyric acid, (R)-isomerMeSH, HMDB
2,4-Diaminobutyric acid, (S)-isomerMeSH, HMDB
L-2,4-Diaminobutyric acidMeSH, HMDB
2,4-Diaminobutyric acid dihydrochloride, (S)-isomerMeSH, HMDB
2,4-Diaminobutyric acid monohydrochloride, (+-)-isomerMeSH, HMDB
2,4-Diamino-butyrateGenerator, HMDB
2,4-Diaminobutyric acidMeSH
Molecular FormulaC4H10N2O2
Average Mass118.1344
Monoisotopic Mass118.074227574
IUPAC Name2,4-diaminobutanoic acid
Traditional Name2,4-diaminobutanoic acid
CAS Registry Number305-62-4
SMILES
NCCC(N)C(O)=O
InChI Identifier
InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)
InChI KeyOGNSCSPNOLGXSM-UHFFFAOYSA-N