Showing metabocard for 2-Aminomalonate semialdehyde (MMDBc0030305)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:02:35 UTC
Update Date2022-08-31 17:43:28 UTC
Metabolite IDMMDBc0030305
Metabolite Identification
Common Name2-Aminomalonate semialdehyde
Description2-Aminomalonate semialdehyde is an organic compound that can be formed from a reaction between NADP+ and L-serine. (EcoCyc)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9200c3f5c0>


  Mrv0541 02241222522D          

  7  6  0  0  1  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9200c3f5c0>

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3D SDF for #<Metabolite:0x00007f9200c3f5c0>

  Mrv0541 02241222522D          

  7  6  0  0  1  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030305

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
XMTCKNXTTXDPJX-REOHCLBHSA-N

> <FORMULA>
C3H5NO3

> <MOLECULAR_WEIGHT>
103.0767

> <EXACT_MASS>
103.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.51009142109748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-oxopropanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5556656946363905

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.720415685624044

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.657152128565897

> <JCHEM_PKA_STRONGEST_BASIC>
7.183752655408849

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
21.0581

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminomalonate semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9200c3f5c0>
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PDB for #<Metabolite:0x00007f9200c3f5c0>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00007f9200c3f5c0>
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SMILES for #<Metabolite:0x00007f9200c3f5c0>
N[C@@H](C=O)C(O)=O
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INCHI for #<Metabolite:0x00007f9200c3f5c0>
InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1
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Synonyms
ValueSource
2-Ammoniomalonate semialdehydeChEBI
L-alpha-FormylglycineChEBI
2-Ammoniomalonic acid semialdehydeGenerator
L-a-FormylglycineGenerator
L-Α-formylglycineGenerator
2-Aminomalonic acid semialdehydeGenerator
2-Aminomalonate semialdehydeChEBI
C(alpha)-FormylglycineMeSH
3-oxo-L-AlanineMeSH
2-Amino-3-oxopropanoic acidMeSH
alpha-FormylglycineMeSH
3-OxoalanineMeSH
Molecular FormulaC3H5NO3
Average Mass103.0767
Monoisotopic Mass103.026943031
IUPAC Name(2S)-2-amino-3-oxopropanoic acid
Traditional Name2-aminomalonate semialdehyde
CAS Registry Number5735-66-0
SMILES
N[C@@H](C=O)C(O)=O
InChI Identifier
InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1
InChI KeyXMTCKNXTTXDPJX-REOHCLBHSA-N