Showing metabocard for 3-Hexanone (MMDBc0012391)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:56:39 UTC
Update Date2024-10-09 17:21:42 UTC
Metabolite IDMMDBc0012391
Metabolite Identification
Common Name3-Hexanone
Description3-Hexanone, also known as 3-oxohexane or hexan-3-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 3-Hexanone is a very hydrophobic molecule, practically insoluble in water and relatively neutral. 3-Hexanone is an ether and grape tasting compound. Outside of the human body, 3-Hexanone has been detected, but not quantified in, several different foods, such as pepper (capsicum), oregon yampahs, cinnamons, cloudberries, and cardamoms. 3-Hexanone, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease, pervasive developmental disorder not otherwise specified, autism, and perillyl alcohol administration for cancer treatment. 3-hexanone has also been linked to the inborn metabolic disorder celiac disease.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f4705dd1f28>


  Mrv1652309042000062D          

  7  6  0  0  0  0            999 V2000
   25.2608  -15.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9752  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6897  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2608  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5462  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4041  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8317  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f4705dd1f28>

HMDB0000753
     RDKit          3D
3-Hexanone
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.0953    0.7842    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.6683   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -1.1382    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -0.3425   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -0.5291   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    0.7018    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    0.2478    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    1.2700   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    0.7342    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    1.3224    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.2417    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.7518   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.0883    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.2195    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    1.6463   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    0.8891    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -0.7174   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    0.1372    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    0.9638   -0.0645 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
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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3D SDF for #<Metabolite:0x00007f4705dd1f28>


  Mrv1652309042000062D          

  7  6  0  0  0  0            999 V2000
   25.2608  -15.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9752  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6897  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2608  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5462  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4041  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8317  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012391

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

> <INCHI_KEY>
PFCHFHIRKBAQGU-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.19855061430475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-3-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.9519201673333333

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.340688796063985

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.049599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f4705dd1f28>

HMDB0000753
     RDKit          3D
3-Hexanone
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.0953    0.7842    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.6683   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -1.1382    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -0.3425   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -0.5291   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    0.7018    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    0.2478    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    1.2700   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    0.7342    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    1.3224    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.2417    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.7518   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.0883    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.2195    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    1.6463   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    0.8891    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -0.7174   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    0.1372    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    0.9638   -0.0645 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
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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PDB for #<Metabolite:0x00007f4705dd1f28>

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  O   UNK     0      47.153 -29.643   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      48.487 -27.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.821 -28.102   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      47.153 -28.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      45.820 -27.332   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      51.154 -27.332   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.486 -28.102   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    1    2    5                                                  
CONECT    5    4    7                                                       
CONECT    6    3                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f4705dd1f28>

COMPND    HMDB0000753
HETATM    1  C1  UNL     1       2.095   0.784   0.435  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.961  -0.668  -0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.557  -1.138   0.310  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.471  -0.343  -0.386  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.675  -0.529  -1.571  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.292   0.702   0.289  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.748   0.248   0.405  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.971   1.270  -0.064  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.244   0.734   1.548  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.163   1.322   0.252  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.712  -1.242   0.585  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.205  -0.752  -1.066  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.355  -1.088   1.399  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.525  -2.220   0.019  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.294   1.646  -0.308  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.937   0.889   1.328  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.883  -0.717  -0.126  1.00  0.00           H  
HETATM   18  H11 UNL     1      -3.056   0.137   1.468  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.432   0.964  -0.064  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    6
CONECT    6    7   15   16
CONECT    7   17   18   19
END
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SMILES for #<Metabolite:0x00007f4705dd1f28>

CCCC(=O)CC
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INCHI for #<Metabolite:0x00007f4705dd1f28>

InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
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Synonyms
ValueSource
3-OxohexaneChEBI
Ethyl N-propyl ketoneChEBI
Ethyl propyl ketoneChEBI
Hexan-3-oneChEBI
Molecular FormulaC6H12O
Average Mass100.1589
Monoisotopic Mass100.088815006
IUPAC Namehexan-3-one
Traditional Name3-hexanone
CAS Registry NumberNot Available
SMILES
CCCC(=O)CC
InChI Identifier
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
InChI KeyPFCHFHIRKBAQGU-UHFFFAOYSA-N