Showing metabocard for Aminoacetone (MMDBc0029683)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:37:24 UTC
Update Date2022-08-31 17:12:00 UTC
Metabolite IDMMDBc0029683
Metabolite Identification
Common NameAminoacetone
DescriptionThreonine dehydrogenase catalyzes the oxidation of threonine by NAD+ to glycine and acetyl-CoA (5), but when the ratio acetyl-CoA/CoA increases in nutritional deprivation (e.g., in diabetes) the enzyme produces AA. (Chem. Res. Toxicol., 14 (9), 1323 -1329, 2001);
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2aa2c3f50>


  Mrv0541 02231219222D          

  5  4  0  0  0  0            999 V2000
   17.8164   -7.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   -6.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5310   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8164   -6.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fe2aa2c3f50>

HMDB0002134
     RDKit          3D
Aminoacetone
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.5622   -0.2454   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.7212    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.8483    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    0.4408   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.8799   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -0.0079   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -1.3053   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.0535    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    1.1817   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    0.7000    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -0.8778   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.5222    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
M  END
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3D SDF for #<Metabolite:0x00007fe2aa2c3f50>


  Mrv0541 02231219222D          

  5  4  0  0  0  0            999 V2000
   17.8164   -7.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   -6.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5310   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1020   -6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8164   -6.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029683

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3

> <INCHI_KEY>
BCDGQXUMWHRQCB-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.708546204014984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminopropan-2-one

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.8178500343333335

> <ALOGPS_LOGS>
0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.29553044103235

> <JCHEM_PKA_STRONGEST_BASIC>
7.843723577958538

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.5545

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-aminoacetone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fe2aa2c3f50>

HMDB0002134
     RDKit          3D
Aminoacetone
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.5622   -0.2454   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.7212    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.8483    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    0.4408   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.8799   -0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -0.0079   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -1.3053   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.0535    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    1.1817   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    0.7000    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -0.8778   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.5222    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
M  END
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PDB for #<Metabolite:0x00007fe2aa2c3f50>

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  O   UNK     0      33.257 -14.424   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      35.925 -12.884   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      34.591 -12.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.924 -12.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.257 -12.884   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    3                                                            
CONECT    3    2    5                                                       
CONECT    4    5                                                            
CONECT    5    1    3    4                                                  
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007fe2aa2c3f50>

COMPND    HMDB0002134
HETATM    1  C1  UNL     1      -1.562  -0.245  -0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.500   0.721   0.032  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.834   1.848   0.376  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.951   0.441  -0.027  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.278  -0.880  -0.432  1.00  0.00           N  
HETATM    6  H1  UNL     1      -1.938  -0.008  -1.306  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.245  -1.305  -0.184  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.407  -0.054   0.423  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.401   1.182  -0.729  1.00  0.00           H  
HETATM   10  H5  UNL     1       1.371   0.700   0.976  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.230  -0.878  -0.878  1.00  0.00           H  
HETATM   12  H7  UNL     1       1.256  -1.522   0.391  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4
CONECT    4    5    9   10
CONECT    5   11   12
END
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SMILES for #<Metabolite:0x00007fe2aa2c3f50>

CC(=O)CN
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INCHI for #<Metabolite:0x00007fe2aa2c3f50>

InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
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Synonyms
ValueSource
1-Amino-2-propanoneChEBI
1-AMINO-propan-2-oneChEBI
1-amino-(8CI,9ci)-2-propanoneHMDB
1-Aminopropan-2-oneHMDB, MeSH
alpha-AminoacetoneHMDB
amino-(6CI)-2-propanoneHMDB
amino-2-PropanoneHMDB
AmmonioacetoneHMDB
Molecular FormulaC3H7NO
Average Mass73.0938
Monoisotopic Mass73.052763851
IUPAC Name1-aminopropan-2-one
Traditional Nameα-aminoacetone
CAS Registry Number298-08-8
SMILES
CC(=O)CN
InChI Identifier
InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
InChI KeyBCDGQXUMWHRQCB-UHFFFAOYSA-N