Showing metabocard for 3-Aminopropionaldehyde (MMDBc0029557)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:32:13 UTC
Update Date2022-08-31 13:43:35 UTC
Metabolite IDMMDBc0029557
Metabolite Identification
Common Name3-Aminopropionaldehyde
Description3-Aminopropanal is a reactive aldehyde.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5ab0128f60>


  Mrv0541 02231218552D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    0.1636    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  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5ab0128f60>

HMDB0001106
     RDKit          3D
3-Aminopropionaldehyde
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -0.0636    0.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.3754    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -0.4240   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.0417   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -0.1922    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.7179    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.8817   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.2382    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    1.4346    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -1.4866    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -0.3770   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    0.6173   -0.9652 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
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5ab0128f60>


  Mrv0541 02231218552D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    0.1636    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  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029557

> <DATABASE_NAME>
MIME

> <SMILES>
NCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2

> <INCHI_KEY>
PCXDJQZLDDHMGX-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.711784373202365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanal

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.069079073

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186910038653014

> <JCHEM_PKA_STRONGEST_BASIC>
9.675566866157903

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.777400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminopropanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f5ab0128f60>

HMDB0001106
     RDKit          3D
3-Aminopropionaldehyde
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -0.0636    0.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.3754    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -0.4240   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.0417   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -0.1922    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.7179    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.8817   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.2382    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    1.4346    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -1.4866    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -0.3770   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    0.6173   -0.9652 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
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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PDB for #<Metabolite:0x00007f5ab0128f60>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   0.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.335  -0.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.335  -0.462   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.678   0.305   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       2.678   0.305   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f5ab0128f60>

COMPND    HMDB0001106
HETATM    1  N1  UNL     1      -1.863  -0.064   0.600  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.497   0.375   0.689  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.412  -0.424  -0.248  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.820   0.042  -0.161  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.531  -0.192   0.804  1.00  0.00           O  
HETATM    6  H1  UNL     1      -2.536   0.718   0.440  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.026  -0.882  -0.015  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.201   0.238   1.744  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.394   1.435   0.382  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.434  -1.487   0.128  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.038  -0.377  -1.292  1.00  0.00           H  
HETATM   12  H7  UNL     1       2.282   0.617  -0.965  1.00  0.00           H  
CONECT    1    2    6    7
CONECT    2    3    8    9
CONECT    3    4   10   11
CONECT    4    5    5   12
END
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SMILES for #<Metabolite:0x00007f5ab0128f60>

NCCC=O
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INCHI for #<Metabolite:0x00007f5ab0128f60>

InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2
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Synonyms
ValueSource
beta-Aminopropion aldehydeChEBI
b-Aminopropion aldehydeGenerator
Β-aminopropion aldehydeGenerator
3-AminopropanalHMDB
Molecular FormulaC3H7NO
Average Mass73.0938
Monoisotopic Mass73.052763851
IUPAC Name3-aminopropanal
Traditional Name3-aminopropanal
CAS Registry Number352-92-1
SMILES
NCCC=O
InChI Identifier
InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2
InChI KeyPCXDJQZLDDHMGX-UHFFFAOYSA-N