Showing metabocard for butan-2-one (MMDBc0054374)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:09:32 UTC
Update Date2024-09-27 17:14:20 UTC
Metabolite IDMMDBc0054374
Metabolite Identification
Common Namebutan-2-one
DescriptionButanone occurs as a natural product. It is made by some trees and found in some fruits and vegetables in small amounts. It is also released to the air from car and truck exhausts. The known health effects to people from exposure to butanone are irritation of the nose, throat, skin, and eyes. (wikipedia).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46ec2ba6f8>


  Mrv1652309042000012D          

  5  4  0  0  0  0            999 V2000
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46ec2ba6f8>

HMDB0000474
     RDKit          3D
Butanone
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.8621   -0.1213    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -0.6405   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    0.4970    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.3062   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    1.5974    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -0.9453   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    0.7294   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.2539    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -1.5158    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.9415   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.1311    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    1.1980   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -0.5488   -0.7016 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
  3  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46ec2ba6f8>


  Mrv1652309042000012D          

  5  4  0  0  0  0            999 V2000
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054374

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

> <INCHI_KEY>
ZWEHNKRNPOVVGH-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.283031498013756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-one

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.8068156553333333

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68029359996891

> <JCHEM_PKA_STRONGEST_BASIC>
-7.264650301548389

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.8217

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl(ethyl) ketone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46ec2ba6f8>

HMDB0000474
     RDKit          3D
Butanone
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.8621   -0.1213    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -0.6405   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    0.4970    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.3062   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    1.5974    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -0.9453   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    0.7294   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.2539    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -1.5158    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.9415   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.1311    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    1.1980   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -0.5488   -0.7016 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
  3  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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PDB for #<Metabolite:0x00007f46ec2ba6f8>

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      -2.001  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.667   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f46ec2ba6f8>

COMPND    HMDB0000474
HETATM    1  C1  UNL     1      -1.862  -0.121   0.111  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.444  -0.640  -0.148  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.473   0.497   0.135  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.961   0.306  -0.028  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.090   1.597   0.499  1.00  0.00           O  
HETATM    6  H1  UNL     1      -2.546  -0.945  -0.146  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.982   0.729  -0.624  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.971   0.254   1.143  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.225  -1.516   0.509  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.400  -0.941  -1.216  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.350   0.131   0.989  1.00  0.00           H  
HETATM   12  H7  UNL     1       2.397   1.198  -0.523  1.00  0.00           H  
HETATM   13  H8  UNL     1       2.160  -0.549  -0.702  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    5    5
CONECT    4   11   12   13
END
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SMILES for #<Metabolite:0x00007f46ec2ba6f8>

CCC(C)=O
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INCHI for #<Metabolite:0x00007f46ec2ba6f8>

InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
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Synonyms
ValueSource
2-ButanonChEBI
2-ButanoneChEBI
3-ButanoneChEBI
AethylmethylketonChEBI
Butanone 2ChEBI
C2H5COCH3ChEBI
Ethyl methyl cetoneChEBI
Ethyl methyl ketoneChEBI
Ethyl(methyl) ketoneChEBI
Ethylmethyl ketoneChEBI
EthylmethylketonChEBI
MeetcoChEBI
MEKChEBI
Methyl acetoneChEBI
Methyl ethyl cetoneChEBI
Methyl ethyl ketoneChEBI
Methyl(ethyl) ketoneChEBI
MethylacetoneChEBI
Methylethyl ketoneChEBI
MethylethylketonChEBI
OxobutaneChEBI
Butan-2-oneKegg
ButanoneChEBI
Molecular FormulaC4H8O
Average Mass72.1057
Monoisotopic Mass72.057514878
IUPAC Namebutan-2-one
Traditional Namemethyl(ethyl) ketone
CAS Registry NumberNot Available
SMILES
CCC(C)=O
InChI Identifier
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
InChI KeyZWEHNKRNPOVVGH-UHFFFAOYSA-N