Showing metabocard for 2-Undecanone (MMDBc0033562)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:41 UTC
Update Date2024-10-06 23:52:29 UTC
Metabolite IDMMDBc0033562
Metabolite Identification
Common Name2-Undecanone
Description2-Undecanone is found in cloves. 2-Undecanone is found in palm kernel oil and soya bean oil. 2-Undecanone is an important constituent of rue oil (Ruta graveolens) and found in many other essential oils. Also found in black currant buds, raspberry, black berry peach and other fruits. 2-Undecanone is used in flavourings 2-Undecanone is a ketone, also known as methyl nonyl ketone (MNK). It is soluble in ethanol, benzene, chloroform, and acetone, but its large carbon chain renders it insoluble in water. Like most methyl ketones, 2-undecanone undergoes a haloform reaction when in the presence of a base. For example, the reaction between 2-undecanone and sodium hypochlorite yields sodium decanoate, chloroform, and sodium hydroxide. 2-Undecanone, also known as methyl nonyl ketone and IBI-246, is an oily organic liquid manufactured synthetically, but which can also be extracted from oil of rue. It is found naturally in bananas, cloves, ginger, guava, strawberries, and wild-grown tomatoes. 2-Undecanone is used in the perfumery and flavoring industries, but because of its strong odor it is primarily used as an insect repellent or animal repellent. Typically, 1 2% concentrations of 2-undecanone are found in dog and cat repellents in the form of a liquid, aerosol spray, or gel.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923848df60>

UOC
  Mrv1652303202019002D          

 12 11  0  0  0  0            999 V2000
   -3.1158    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -1.0014    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923848df60>

HMDB0033713
     RDKit          3D
2-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9237    1.9268    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.5114    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.1928   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2256    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.9134   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.9288    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.6211   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.6489    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.3273    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.5505   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.9065   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.1801   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3618    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    2.5530   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.9618    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.0252    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.4952    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.2078   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.3745   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7418    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.8426    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.5423   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -1.9931   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.1210    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4400    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.2402   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.6971   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.2786   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -2.2127    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.1716    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.5395    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    2.0216   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.6821   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.1156    0.4883 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
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f923848df60>

UOC
  Mrv1652303202019002D          

 12 11  0  0  0  0            999 V2000
   -3.1158    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -1.0014    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033562

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

> <INCHI_KEY>
KYWIYKKSMDLRDC-UHFFFAOYSA-N

> <FORMULA>
C11H22O

> <MOLECULAR_WEIGHT>
170.2918

> <EXACT_MASS>
170.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6599784859607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecan-2-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.918796310333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.0287

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923848df60>

HMDB0033713
     RDKit          3D
2-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9237    1.9268    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.5114    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.1928   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2256    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.9134   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.9288    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.6211   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.6489    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.3273    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.5505   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.9065   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.1801   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3618    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    2.5530   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.9618    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.0252    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.4952    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.2078   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.3745   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7418    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.8426    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.5423   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -1.9931   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.1210    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4400    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.2402   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.6971   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.2786   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -2.2127    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.1716    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.5395    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    2.0216   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.6821   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.1156    0.4883 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
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END
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PDB for #<Metabolite:0x00007f923848df60>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: UOC                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -5.816   0.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.483  -0.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.149   0.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.815  -0.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.481   0.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.853  -0.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.186   0.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.520  -0.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.854   0.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.188  -0.329   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.522   0.441   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.188  -1.869   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for #<Metabolite:0x00007f923848df60>

COMPND    HMDB0033713
HETATM    1  C1  UNL     1      -3.924   1.927   0.862  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.315   0.511   0.553  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.336  -0.193  -0.336  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.004  -0.226   0.332  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.959  -0.913  -0.488  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.368  -0.929   0.213  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.438  -1.621  -0.603  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.762  -1.649   0.071  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.360  -0.327   0.396  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.614   0.551  -0.746  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.198   1.907  -0.594  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.345   0.180  -1.871  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.759   2.362   1.475  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.810   2.553  -0.040  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.032   1.962   1.513  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.383  -0.025   1.534  1.00  0.00           H  
HETATM   17  H5  UNL     1      -5.354   0.495   0.144  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.740  -1.208  -0.538  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.272   0.374  -1.288  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.112  -0.742   1.299  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.680   0.843   0.473  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.883  -0.542  -1.516  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.281  -1.993  -0.576  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.699   0.121   0.346  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.315  -1.440   1.180  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.520  -1.240  -1.635  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.098  -2.697  -0.676  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.442  -2.279  -0.555  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.656  -2.213   1.028  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.727   0.172   1.171  1.00  0.00           H  
HETATM   31  H19 UNL     1       4.330  -0.539   0.934  1.00  0.00           H  
HETATM   32  H20 UNL     1       5.155   2.022  -1.143  1.00  0.00           H  
HETATM   33  H21 UNL     1       3.515   2.682  -1.008  1.00  0.00           H  
HETATM   34  H22 UNL     1       4.301   2.116   0.488  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   12   12
CONECT   11   32   33   34
END
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SMILES for #<Metabolite:0x00007f923848df60>

CCCCCCCCCC(C)=O
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INCHI for #<Metabolite:0x00007f923848df60>

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
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Synonyms
ValueSource
2-HendecanoneChEBI
Methyl nonyl ketoneChEBI
Rue ketoneChEBI
Undecan-2-oneKegg
BioUDMeSH
2-OxoundecaneHMDB
EnodylHMDB
FEMA 3093HMDB
Ketone, methyl nonylHMDB
LuparoneHMDB
Methyl N-nonyl ketoneHMDB
Methyl-N-nonylketoneHMDB
MethylnonylketoneHMDB
MGK Dog AMP MNKHMDB
Nonyl methyl ketoneHMDB
UndecanoneHMDB
Undecanone-(2)HMDB
2-UndecanoneChEBI
Molecular FormulaC11H22O
Average Mass170.2918
Monoisotopic Mass170.167065326
IUPAC Nameundecan-2-one
Traditional Nameundecan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
InChI KeyKYWIYKKSMDLRDC-UHFFFAOYSA-N