Showing metabocard for 1-hydroxy-2-butanone (MMDBc0054122)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:54:13 UTC
Update Date2024-09-29 12:58:09 UTC
Metabolite IDMMDBc0054122
Metabolite Identification
Common Name1-hydroxy-2-butanone
Description1-Hydroxy-2-butanone is found in coffee and coffee products. 1-Hydroxy-2-butanone is a constituent of coffee and various edible mushrooms. 1-Hydroxy-2-butanone is a flavouring ingredient
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fb80d5b2620>

  Mrv0541 05061305582D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.8250    1.4289    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
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fb80d5b2620>

HMDB0031507
     RDKit          3D
1-Hydroxy-2-butanone
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.6373    0.1162    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.8662   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4403   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -1.2226   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    0.7899    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.8646   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -0.0252    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    0.0319    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.1396    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -1.8191    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.0806   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.7237   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.8341    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -0.0460   -0.3016 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
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007fb80d5b2620>

  Mrv0541 05061305582D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.8250    1.4289    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
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054122

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3

> <INCHI_KEY>
GFAZHVHNLUBROE-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.166251783304203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxybutan-2-one

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.01043239066666678

> <ALOGPS_LOGS>
0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5234358532976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.874577031998648

> <JCHEM_PKA_STRONGEST_BASIC>
-3.291042113170506

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.5239

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butanone, 1-hydroxy-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fb80d5b2620>

HMDB0031507
     RDKit          3D
1-Hydroxy-2-butanone
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.6373    0.1162    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.8662   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4403   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -1.2226   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    0.7899    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.8646   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -0.0252    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    0.0319    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.1396    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -1.8191    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.0806   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.7237   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.8341    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -0.0460   -0.3016 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
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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PDB for #<Metabolite:0x00007fb80d5b2620>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    4    5                                                       
CONECT    4    2    3    6                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007fb80d5b2620>

COMPND    HMDB0031507
HETATM    1  C1  UNL     1      -1.637   0.116   0.551  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.851  -0.866  -0.275  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.558  -0.440  -0.466  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.243  -1.223  -1.142  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.146   0.790   0.075  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.488   0.865  -0.302  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.524  -0.025   1.625  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.732   0.032   0.326  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.261   1.140   0.303  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.820  -1.819   0.298  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.322  -1.081  -1.257  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.669   1.724  -0.301  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.135   0.834   1.185  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.909  -0.046  -0.302  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    4    5
CONECT    5    6   12   13
CONECT    6   14
END
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SMILES for #<Metabolite:0x00007fb80d5b2620>

CCC(=O)CO
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INCHI for #<Metabolite:0x00007fb80d5b2620>

InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3
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Synonyms
ValueSource
2-OxobutanolChEBI
Ethyl hydroxymethyl ketoneChEBI
FEMA 3173ChEBI
FEMA no. 3173ChEBI
1-HydroxybutanoneMetaCyc, HMDB
1-Hydroxybutan-2-oneHMDB
2-oxo-1-ButanolHMDB
1-Hydroxy-2-butanoneChEBI
Molecular FormulaC4H8O2
Average Mass88.1051
Monoisotopic Mass88.0524295
IUPAC Name1-hydroxybutan-2-one
Traditional Name2-butanone, 1-hydroxy-
CAS Registry NumberNot Available
SMILES
CCC(=O)CO
InChI Identifier
InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3
InChI KeyGFAZHVHNLUBROE-UHFFFAOYSA-N