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Showing metabocard for 2-Undecanone (HMDB0033713)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:28:10 UTC
Update Date2023-02-21 17:23:31 UTC
HMDB IDHMDB0033713
Secondary Accession Numbers
  • HMDB33713
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
Data?1677000211
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033713 (2-Undecanone)

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 HMDB0033713 (2-Undecanone)

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 HMDB0033713 (2-Undecanone)

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>
HMDB0033713

> <DATABASE_NAME>
hmdb

> <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 HMDB0033713 (2-Undecanone)

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 HMDB0033713 (2-Undecanone)

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
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3D PDB for HMDB0033713 (2-Undecanone)

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 HMDB0033713 (2-Undecanone)

CCCCCCCCCC(C)=O
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INCHI for HMDB0033713 (2-Undecanone)

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
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View in JSmolView Stereo Labels
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
Chemical FormulaC11H22O
Average Molecular Weight170.2918
Monoisotopic Molecular Weight170.167065326
IUPAC Nameundecan-2-one
Traditional Nameundecan-2-one
CAS Registry Number112-12-9
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
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point15 °CNot Available
Boiling Point231.00 to 232.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility19.71 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.09Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.25ALOGPS
logP3.92ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.03 m³·mol⁻¹ChemAxon
Polarizability22.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.72231661259
DarkChem[M-H]-140.72131661259
DeepCCS[M+H]+149.93630932474
DeepCCS[M-H]-146.70430932474
DeepCCS[M-2H]-184.05730932474
DeepCCS[M+Na]+159.14530932474
AllCCS[M+H]+145.632859911
AllCCS[M+H-H2O]+141.732859911
AllCCS[M+NH4]+149.232859911
AllCCS[M+Na]+150.232859911
AllCCS[M-H]-147.232859911
AllCCS[M+Na-2H]-149.032859911
AllCCS[M+HCOO]-151.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.32 minutes32390414
Predicted by Siyang on May 30, 202219.1223 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.33 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2408.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid647.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid237.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid401.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid416.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid788.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid784.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)98.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1723.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid504.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1566.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid595.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid476.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate618.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA565.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-UndecanoneCCCCCCCCCC(C)=O1593.3Standard polar33892256
2-UndecanoneCCCCCCCCCC(C)=O1271.1Standard non polar33892256
2-UndecanoneCCCCCCCCCC(C)=O1292.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Undecanone,1TMS,isomer #1CCCCCCCCC=C(C)O[Si](C)(C)C1475.9Semi standard non polar33892256
2-Undecanone,1TMS,isomer #1CCCCCCCCC=C(C)O[Si](C)(C)C1442.0Standard non polar33892256
2-Undecanone,1TMS,isomer #2C=C(CCCCCCCCC)O[Si](C)(C)C1439.5Semi standard non polar33892256
2-Undecanone,1TMS,isomer #2C=C(CCCCCCCCC)O[Si](C)(C)C1446.8Standard non polar33892256
2-Undecanone,1TBDMS,isomer #1CCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C1697.3Semi standard non polar33892256
2-Undecanone,1TBDMS,isomer #1CCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C1623.6Standard non polar33892256
2-Undecanone,1TBDMS,isomer #2C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C1653.8Semi standard non polar33892256
2-Undecanone,1TBDMS,isomer #2C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C1628.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Undecanone EI-B (Non-derivatized)splash10-0a4l-9000000000-0b50ecd5a4e139569f952017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Undecanone EI-B (Non-derivatized)splash10-0a4l-9000000000-0b50ecd5a4e139569f952018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-52e32fb9de1c96bff48b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-3a214702b6cbf60221e02015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone Orbitrap 0V, positive-QTOFsplash10-00di-1900000000-89906bfdb8fd15dc3e5c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone Orbitrap 1V, positive-QTOFsplash10-00di-4900000000-6cfac7427fb901f030312020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone Orbitrap 1V, positive-QTOFsplash10-00dj-9700000000-930ae54f023a5d43c2de2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone Orbitrap 2V, positive-QTOFsplash10-007k-9400000000-36183b22a3eed18d676e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone Orbitrap 3V, positive-QTOFsplash10-00l2-9100000000-682f78089ca57bf67bb92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone Orbitrap 4V, positive-QTOFsplash10-067j-9000000000-0d844bdca90f6040bcd22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone Orbitrap 5V, positive-QTOFsplash10-066r-9000000000-2420c6c12132e66e4f552020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone Orbitrap 5V, positive-QTOFsplash10-0aor-9000000000-a88e63ec19747439bb4f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone Orbitrap 8V, positive-QTOFsplash10-0aor-9000000000-c6580cc292258ef555cc2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone n/a 11V, positive-QTOFsplash10-0002-9100000000-6513e75c4f7025c63fa12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone n/a 11V, positive-QTOFsplash10-0a4i-9000000000-6069b457c0c038edb8df2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone n/a 11V, positive-QTOFsplash10-0aor-9000000000-f9fafeb5ba834b1e67102020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Undecanone n/a 11V, positive-QTOFsplash10-014i-9000000000-8470bd80251b1364df742020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 10V, Positive-QTOFsplash10-0fk9-0900000000-8fcf8019b6b437d7957c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 20V, Positive-QTOFsplash10-0uk9-5900000000-c6f21e9a0d45a2555d702016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 40V, Positive-QTOFsplash10-052f-9100000000-3a81d8fd09c96d9c283e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 10V, Negative-QTOFsplash10-014i-0900000000-8eaba4a1b4a0226760782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 20V, Negative-QTOFsplash10-014i-2900000000-4bd3f9e6cbf9a7cee0682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 40V, Negative-QTOFsplash10-0a4i-9300000000-ec90bdc81ba971e090582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 10V, Positive-QTOFsplash10-0aw9-9100000000-8b0a41317dc17902cd072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 20V, Positive-QTOFsplash10-0a4l-9000000000-05525b2199b1f5c37c4a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 40V, Positive-QTOFsplash10-052f-9000000000-158a95c23b467002f89b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 10V, Negative-QTOFsplash10-014i-0900000000-7a5d95d357c6f78b7dc12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 20V, Negative-QTOFsplash10-014i-0900000000-9bafc5b07fd79d7c71312021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanone 40V, Negative-QTOFsplash10-0006-9000000000-e98fa3a724a5700aeeea2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-841.693 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected and Quantified0-11059.448 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDDB08688
Phenol Explorer Compound IDNot Available
FooDB IDFDB011831
KNApSAcK IDC00030758
Chemspider ID7871
KEGG Compound IDC01875
BioCyc ID2-UNDECANONE
BiGG IDNot Available
Wikipedia Link2-Undecanone
METLIN IDNot Available
PubChem Compound8163
PDB IDNot Available
ChEBI ID17700
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .