Showing metabocard for 2-nonanone (MMDBc0033429)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:14 UTC
Update Date2022-08-31 22:36:02 UTC
Metabolite IDMMDBc0033429
Metabolite Identification
Common Name2-nonanone
Description2-Nonanone is found in alcoholic beverages. 2-Nonanone is present in banana, ginger, Brazil nut, attar of rose, clove oil, coconut oil, passionflower, sorghum, asparagus, tomato, corn, wine, cheese, beer, blackcurrant buds, melon, and strawberry jam. 2-Nonanone is a flavor and fragrance agent. It is a clear slightly yellow liquid. Ketones, such as 2-Nonanone, are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240d55648>


  Mrv1652302102020342D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240d55648>

HMDB0031266
     RDKit          3D
2-Nonanone
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.7807    0.8692    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.1010    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.6547   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.2327   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -0.8473    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -1.7423    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.9834   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    0.1148    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    1.5194    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.1164    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    1.2944    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.6754    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.2726    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.5161    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -0.9415    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    1.4911    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.1060   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -1.0659   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.3915   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -0.0820    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.5036    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -2.5730   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -2.1752    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -0.5768   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.7386   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    2.1924    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    1.7251   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    1.8892    0.9568 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1240d55648>


  Mrv1652302102020342D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033429

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3

> <INCHI_KEY>
VKCYHJWLYTUGCC-UHFFFAOYSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.453314097532523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonan-2-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.029658980333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643447760748405

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933624

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.8267

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nonanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240d55648>

HMDB0031266
     RDKit          3D
2-Nonanone
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.7807    0.8692    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.1010    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.6547   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.2327   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -0.8473    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -1.7423    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.9834   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    0.1148    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    1.5194    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.1164    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    1.2944    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.6754    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.2726    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.5161    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -0.9415    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    1.4911    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.1060   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -1.0659   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.3915   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -0.0820    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.5036    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -2.5730   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -2.1752    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -0.5768   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.7386   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    2.1924    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    1.7251   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    1.8892    0.9568 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
M  END
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PDB for #<Metabolite:0x00007f1240d55648>

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f1240d55648>

COMPND    HMDB0031266
HETATM    1  C1  UNL     1       3.781   0.869   0.943  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.645  -0.101   0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.549   0.655  -0.122  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.398  -0.233  -0.491  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.213  -0.847   0.745  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.380  -1.742   0.402  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.485  -0.983  -0.303  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.024   0.115   0.525  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.639   1.519   0.265  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.805  -0.116   1.451  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.220   1.294   0.008  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.404   1.675   1.584  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.531   0.273   1.502  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.307  -0.516   1.567  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.042  -0.941   0.008  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.235   1.491   0.532  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.024   1.106  -1.016  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.730  -1.066  -1.147  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.324   0.392  -1.056  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.573  -0.082   1.456  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.570  -1.504   1.193  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.003  -2.573  -0.223  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.782  -2.175   1.331  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.183  -0.577  -1.272  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.294  -1.739  -0.497  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.522   2.192   0.473  1.00  0.00           H  
HETATM   27  H17 UNL     1      -2.363   1.725  -0.783  1.00  0.00           H  
HETATM   28  H18 UNL     1      -1.846   1.889   0.957  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   10   10
CONECT    9   26   27   28
END
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SMILES for #<Metabolite:0x00007f1240d55648>

CCCCCCCC(C)=O
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INCHI for #<Metabolite:0x00007f1240d55648>

InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
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Synonyms
ValueSource
beta-NonanoneChEBI
Heptyl methyl ketoneChEBI
Methyl heptyl ketoneChEBI
Methyl N-heptyl ketoneChEBI
N-C7H15COCH3ChEBI
NONANONE-2ChEBI
NSC 14760ChEBI
b-NonanoneGenerator
Β-nonanoneGenerator
Nonan-2-oneHMDB
2-NonanoneChEBI
Molecular FormulaC9H18O
Average Mass142.2386
Monoisotopic Mass142.135765198
IUPAC Namenonan-2-one
Traditional Name2-nonanone
CAS Registry Number821-55-6
SMILES
CCCCCCCC(C)=O
InChI Identifier
InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
InChI KeyVKCYHJWLYTUGCC-UHFFFAOYSA-N