Showing metabocard for L-Aspartate-semialdehyde (MMDBc0029926)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:47:06 UTC
Update Date2022-08-31 17:37:40 UTC
Metabolite IDMMDBc0029926
Metabolite Identification
Common NameL-Aspartate-semialdehyde
DescriptionL-Aspartate-semialdehyde is involved in both the lysine biosynthesis and homoserine biosynthesis pathways.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecdc5fc488>


  Mrv1652309042000352D          

  8  7  0  0  0  0            999 V2000
   -2.9574    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    0.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    0.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2429   -0.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecdc5fc488>

HMDB0012249
     RDKit          3D
L-Aspartate-semialdehyde
 15 14  0  0  0  0  0  0  0  0999 V2000
    1.0328    1.0216    1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.1054    0.5280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0670    0.3470    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.7834   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.6482   -1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.7731   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.7894   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.2610   -0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    1.8914    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    1.1291    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.8200    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.1605   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    0.7610    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -1.7886   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6584   -1.2475 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  1
  3 12  1  0
  3 13  1  0
  4 14  1  0
  8 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecdc5fc488>


  Mrv1652309042000352D          

  8  7  0  0  0  0            999 V2000
   -2.9574    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    0.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    0.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2429   -0.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029926

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
HOSWPDPVFBCLSY-VKHMYHEASA-N

> <FORMULA>
C4H7NO3

> <MOLECULAR_WEIGHT>
117.1033

> <EXACT_MASS>
117.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.50910247684092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.641399029317828

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.542861157242697

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.950886233397024

> <JCHEM_PKA_STRONGEST_BASIC>
8.984374351722682

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
25.607300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartic 4-semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fecdc5fc488>

HMDB0012249
     RDKit          3D
L-Aspartate-semialdehyde
 15 14  0  0  0  0  0  0  0  0999 V2000
    1.0328    1.0216    1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.1054    0.5280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0670    0.3470    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.7834   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.6482   -1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.7731   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.7894   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.2610   -0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    1.8914    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    1.1291    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.8200    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.1605   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    0.7610    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -1.7886   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6584   -1.2475 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  1
  3 12  1  0
  3 13  1  0
  4 14  1  0
  8 15  1  0
M  END
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PDB for #<Metabolite:0x00007fecdc5fc488>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -5.520   2.124   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.854   1.354   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -5.520   3.664   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.187   1.354   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.187  -0.186   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.853   2.124   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.519   1.354   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.186   2.124   0.000  0.00  0.00           O+0
CONECT    1    4    3    2                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fecdc5fc488>

COMPND    HMDB0012249
HETATM    1  N1  UNL     1       1.033   1.022   1.060  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.281  -0.105   0.528  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.067   0.347   0.010  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.828  -0.783  -0.516  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.923  -0.648  -1.032  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.106  -0.773  -0.499  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.763  -1.789  -1.150  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.358  -0.261  -0.789  1.00  0.00           O  
HETATM    9  H1  UNL     1       0.898   1.891   0.528  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.867   1.129   2.084  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.108  -0.820   1.336  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.973   1.161  -0.745  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.612   0.761   0.892  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.437  -1.789  -0.461  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.425   0.658  -1.247  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    6   11
CONECT    3    4   12   13
CONECT    4    5    5   14
CONECT    6    7    7    8
CONECT    8   15
END
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SMILES for #<Metabolite:0x00007fecdc5fc488>

N[C@@H](CC=O)C(O)=O
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INCHI for #<Metabolite:0x00007fecdc5fc488>

InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
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Synonyms
ValueSource
(S)-2-Amino-4-oxobutanoic acidChEBI
3-FormylalanineChEBI
Aspartic beta-semialdehydeChEBI
L-Aspartic acid beta-semialdehydeChEBI
L-Aspartic beta-semialdehydeChEBI
Aspartate beta-semialdehydeKegg
L-Aspartic 4-semialdehydeKegg
(S)-2-Amino-4-oxobutanoateGenerator
Aspartic b-semialdehydeGenerator
Aspartic β-semialdehydeGenerator
L-Aspartate b-semialdehydeGenerator
L-Aspartate beta-semialdehydeGenerator
L-Aspartate β-semialdehydeGenerator
L-Aspartic acid b-semialdehydeGenerator
L-Aspartic acid β-semialdehydeGenerator
L-Aspartic b-semialdehydeGenerator
L-Aspartic β-semialdehydeGenerator
Aspartate b-semialdehydeGenerator
Aspartate β-semialdehydeGenerator
Aspartic acid b-semialdehydeGenerator
Aspartic acid beta-semialdehydeGenerator
Aspartic acid β-semialdehydeGenerator
L-Aspartic acid-semialdehydeGenerator
L-Aspartate-4-semialdehydeHMDB
(2S)-2-Amino-4-oxobutanoic acidHMDB
2-Amino-4-oxobutanoic acidHMDB
2-Amino-adipic semialdehydeHMDB
Aspartic-beta-semialdehydeHMDB
Aspartic-β-semialdehydeHMDB
beta-Aspartaldehydic acidHMDB
beta-Aspartic semialdehydeHMDB
β-Aspartaldehydic acidHMDB
β-Aspartic semialdehydeHMDB
Molecular FormulaC4H7NO3
Average Mass117.1033
Monoisotopic Mass117.042593095
IUPAC Name(2S)-2-amino-4-oxobutanoic acid
Traditional NameL-aspartic 4-semialdehyde
CAS Registry Number15106-57-7
SMILES
N[C@@H](CC=O)C(O)=O
InChI Identifier
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
InChI KeyHOSWPDPVFBCLSY-VKHMYHEASA-N