Showing metabocard for Aminoacetaldehyde (MMDBc0030037)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:51:33 UTC
Update Date2022-08-31 17:38:56 UTC
Metabolite IDMMDBc0030037
Metabolite Identification
Common NameAminoacetaldehyde
DescriptionAminoacetaldehyde is a member of the chemical class known as Alkylamines. These are organic compounds containing an alkylamine group.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a5ebb57c8>

Structure #1
  Mrv0541 02241207002D          

  4  3  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
    0.8250    0.0000    0.0000 C   0  0  0  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
    0.0000    0.0000    0.0000 O   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
  2  4  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5a5ebb57c8>

HMDB0248308
     RDKit          3D
2-Aminoacetaldehyde
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0779   -0.5924   -0.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    0.4495    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -0.1688    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    0.4816    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.6474    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.4190   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    0.9582    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    1.1842   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -1.2460   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5a5ebb57c8>

Structure #1
  Mrv0541 02241207002D          

  4  3  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
    0.8250    0.0000    0.0000 C   0  0  0  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
    0.0000    0.0000    0.0000 O   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
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030037

> <DATABASE_NAME>
MIME

> <SMILES>
NCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2

> <INCHI_KEY>
LYIIBVSRGJSHAV-UHFFFAOYSA-N

> <FORMULA>
C2H5NO

> <MOLECULAR_WEIGHT>
59.0672

> <EXACT_MASS>
59.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.771723545298947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoacetaldehyde

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-1.3060918093333334

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.639549446687028

> <JCHEM_PKA_STRONGEST_BASIC>
7.806688375165385

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
15.078000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoacetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f5a5ebb57c8>

HMDB0248308
     RDKit          3D
2-Aminoacetaldehyde
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0779   -0.5924   -0.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    0.4495    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -0.1688    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    0.4816    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.6474    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.4190   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    0.9582    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    1.1842   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -1.2460   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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PDB for #<Metabolite:0x00007f5a5ebb57c8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.850  -1.334   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f5a5ebb57c8>

COMPND    HMDB0248308
HETATM    1  N1  UNL     1      -1.078  -0.592  -0.136  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.089   0.449   0.032  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.260  -0.169   0.040  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.282   0.482   0.168  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.690  -0.647   0.730  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.674  -0.419  -0.978  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.252   0.958   1.005  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.164   1.184  -0.794  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.404  -1.246  -0.068  1.00  0.00           H  
CONECT    1    2    5    6
CONECT    2    3    7    8
CONECT    3    4    4    9
END
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SMILES for #<Metabolite:0x00007f5a5ebb57c8>

NCC=O
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INCHI for #<Metabolite:0x00007f5a5ebb57c8>

InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2
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Synonyms
ValueSource
AminoacetaldehydeChEBI
2-AminoacetaldehydeMeSH, KEGG
Molecular FormulaC2H5NO
Average Mass59.0672
Monoisotopic Mass59.037113787
IUPAC Name2-aminoacetaldehyde
Traditional Nameaminoacetaldehyde
CAS Registry Number645-36-3
SMILES
NCC=O
InChI Identifier
InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2
InChI KeyLYIIBVSRGJSHAV-UHFFFAOYSA-N