Showing metabocard for (2R,4S)-2,4-diaminopentanoic acid (MMDBc0054042)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:47:55 UTC
Update Date2022-09-01 02:26:48 UTC
Metabolite IDMMDBc0054042
Metabolite Identification
Common Name(2R,4S)-2,4-diaminopentanoic acid
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f923ff1ac38>

 
  Mrv1533006051518342D          
 
  9  8  0  0  1  0            999 V2000
   16.0006   -9.2647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2919   -9.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7169   -9.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0006   -8.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5756   -9.2647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7342  -10.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4298   -9.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -9.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5756   -8.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923ff1ac38>

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3D SDF for #<Metabolite:0x00007f923ff1ac38>
 
  Mrv1533006051518342D          
 
  9  8  0  0  1  0            999 V2000
   16.0006   -9.2647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2919   -9.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7169   -9.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0006   -8.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5756   -9.2647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7342  -10.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4298   -9.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -9.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5756   -8.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054042

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1

> <INCHI_KEY>
PCEJMSIIDXUDSN-IUYQGCFVSA-N

> <FORMULA>
C5H12N2O2

> <MOLECULAR_WEIGHT>
132.163

> <EXACT_MASS>
132.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.668979277480183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2,4-diaminopentanoic acid

> <ALOGPS_LOGP>
-3.71

> <JCHEM_LOGP>
-3.606064890172739

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6367157295476185

> <JCHEM_PKA_STRONGEST_BASIC>
10.445339089935382

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
32.9827

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-threo-2,4-diaminopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f923ff1ac38>
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PDB for #<Metabolite:0x00007f923ff1ac38>
HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      29.868 -17.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.545 -18.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.205 -18.060   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      29.868 -15.754   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      27.208 -17.294   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      31.237 -19.666   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      32.536 -17.287   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.877 -18.060   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      27.208 -15.754   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2    8    9                                                  
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f923ff1ac38>
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SMILES for #<Metabolite:0x00007f923ff1ac38>
C[C@H](N)C[C@@H](N)C(O)=O
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INCHI for #<Metabolite:0x00007f923ff1ac38>
InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1
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Synonyms
ValueSource
(2R,4S)-2,4-DiaminopentanoateChEBI
D-Threo-2,4-diaminopentanoateChEBI
2,4-DiaminopentanoateKegg
D-Threo-2,4-diaminopentanoic acidGenerator
2,4-Diaminopentanoic acidGenerator
(2R,4S)-2,4-Diaminopentanoic acidGenerator
Molecular FormulaC5H12N2O2
Average Mass132.163
Monoisotopic Mass132.089877634
IUPAC Name(2R,4S)-2,4-diaminopentanoic acid
Traditional NameD-threo-2,4-diaminopentanoate
CAS Registry NumberNot Available
SMILES
C[C@H](N)C[C@@H](N)C(O)=O
InChI Identifier
InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1
InChI KeyPCEJMSIIDXUDSN-IUYQGCFVSA-N