Showing metabocard for Hydroxyacetone (MMDBc0048999)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:17:41 UTC
Update Date2024-09-29 07:17:17 UTC
Metabolite IDMMDBc0048999
Metabolite Identification
Common NameHydroxyacetone
DescriptionHydroxyacetone, also known as acetol or acetone alcohol, belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group. Hydroxyacetone exists in all living organisms, ranging from bacteria to humans. Hydroxyacetone is a sweet, caramel, and ethereal tasting compound. hydroxyacetone has been detected, but not quantified in several different foods, such as bog bilberries, cardoons, amaranths, black salsifies, and komatsuna. This could make hydroxyacetone a potential biomarker for the consumption of these foods. Hydroxyacetone is an intermediate in glycine, serine, and threonine metabolism.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645ca2c89c0>


  Mrv1652309042000332D          

  5  4  0  0  0  0            999 V2000
   -0.9590   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645ca2c89c0>

HMDB0006961
     RDKit          3D
Hydroxyacetone
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5249    0.1575    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.4479    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    1.5908    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -0.6193   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.0911    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.1129   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.8800    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.8378    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.0509   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.4230    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    0.8330    0.4289 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
M  END
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3D SDF for #<Metabolite:0x00005645ca2c89c0>


  Mrv1652309042000332D          

  5  4  0  0  0  0            999 V2000
   -0.9590   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048999

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

> <INCHI_KEY>
XLSMFKSTNGKWQX-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.262209790221975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxypropan-2-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.7109682376666667

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.938330218134272

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88249458963422

> <JCHEM_PKA_STRONGEST_BASIC>
-3.287527368936204

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.897

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetone alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005645ca2c89c0>

HMDB0006961
     RDKit          3D
Hydroxyacetone
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5249    0.1575    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.4479    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    1.5908    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -0.6193   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.0911    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.1129   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.8800    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.8378    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.0509   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.4230    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    0.8330    0.4289 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
M  END
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PDB for #<Metabolite:0x00005645ca2c89c0>

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      -1.790  -1.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.456  -0.652   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.456   0.888   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.877  -1.422   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.211  -0.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00005645ca2c89c0>

COMPND    HMDB0006961
HETATM    1  C1  UNL     1       1.525   0.158   0.079  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.080   0.448   0.148  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.291   1.591   0.354  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.949  -0.619  -0.027  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.234  -0.091   0.082  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.920   0.113  -0.945  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.139   0.880   0.651  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.709  -0.838   0.576  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.891  -1.051  -1.068  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.857  -1.423   0.735  1.00  0.00           H  
HETATM   11  H6  UNL     1      -2.151   0.833   0.429  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4
CONECT    4    5    9   10
CONECT    5   11
END
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SMILES for #<Metabolite:0x00005645ca2c89c0>

CC(=O)CO
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INCHI for #<Metabolite:0x00005645ca2c89c0>

InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
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Synonyms
ValueSource
1-Hydroxy-2-propanoneChEBI
2-Ketopropyl alcoholChEBI
AcetolChEBI
Acetone alcoholChEBI
MethylketolChEBI
Pyruvic alcoholChEBI
PyruvinalcoholChEBI
1-Hydroxy-2-acetoneHMDB
1-HydroxyacetoneHMDB
2-OxopropanolHMDB
AcetylcarbinolHMDB
AcetylmethanolHMDB
Hydroxymethyl methyl ketoneHMDB
HydroxypropanoneHMDB
alpha-HydroxyacetoneHMDB
Α-hydroxyacetoneHMDB
HydroxyacetoneHMDB
Molecular FormulaC3H6O2
Average Mass74.0785
Monoisotopic Mass74.036779436
IUPAC Name1-hydroxypropan-2-one
Traditional Nameacetone alcohol
CAS Registry Number116-09-6
SMILES
CC(=O)CO
InChI Identifier
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
InChI KeyXLSMFKSTNGKWQX-UHFFFAOYSA-N