MiMeDB: Showing metabocard for gamma-Undecalactone (MMDBc0047772)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:41:55 UTC

Update Date

2024-04-30 20:29:54 UTC

Metabolite ID

MMDBc0047772

Metabolite Identification

Common Name

gamma-Undecalactone

Description

gamma-Undecalactone belongs to the class of chemical entities known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038311
     RDKit          3D
xi-gamma-Undecalactone
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.9729    0.3424    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.5694   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -0.0897    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.1439   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -0.4678   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.0902    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.5145    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.2925   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -0.9570   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089    0.0534    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    1.3133    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    2.3843    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    1.0657   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.0289    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    1.2537    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -0.4975    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.6361   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.0262   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    0.4345    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.1426    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.2342   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.3522   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -1.5615   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.3679   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    1.1956    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.0996    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -1.5801    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.0382    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.7347   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -1.1506   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -1.9015    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -0.2024    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    0.1787    0.1819 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
 11 12  2  0
 11 13  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END

HMDB0038311
     RDKit          3D
xi-gamma-Undecalactone
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.9729    0.3424    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.5694   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -0.0897    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.1439   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -0.4678   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.0902    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.5145    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.2925   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -0.9570   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089    0.0534    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    1.3133    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    2.3843    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    1.0657   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.0289    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    1.2537    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -0.4975    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.6361   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.0262   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    0.4345    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.1426    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.2342   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.3522   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -1.5615   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.3679   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    1.1956    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.0996    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -1.5801    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.0382    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.7347   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -1.1506   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -1.9015    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -0.2024    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    0.1787    0.1819 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
 11 12  2  0
 11 13  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.219   3.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.885   2.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.551   3.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.218   2.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.884   3.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.550   2.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.217   3.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.278   0.701   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.784   0.381   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.117   2.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.554   1.715   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.086   1.876   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.524   2.859   0.000  0.00  0.00           O+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   10                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    7    8   13                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0038311
HETATM    1  C1  UNL     1       4.973   0.342   0.965  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.059   0.569  -0.204  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.712  -0.090   0.095  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.815   0.144  -1.074  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.461  -0.468  -0.877  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.255   0.090   0.332  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.603  -0.515   0.534  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.534  -0.292  -0.632  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.851  -0.957  -0.286  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.609   0.053   0.522  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.847   1.313   0.254  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.081   2.384   0.874  1.00  0.00           O  
HETATM   13  O2  UNL     1      -2.904   1.066  -0.741  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.986   0.029   0.589  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.046   1.254   1.581  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.596  -0.497   1.559  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.909   1.636  -0.414  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.473   0.026  -1.099  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.309   0.434   1.000  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.842  -1.143   0.370  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.780   1.234  -1.265  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.270  -0.352  -1.964  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.618  -1.562  -0.717  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.158  -0.368  -1.782  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.287   1.196   0.212  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.342  -0.100   1.247  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.495  -1.580   0.756  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.067  -0.038   1.415  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.182  -0.735  -1.569  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.397  -1.151  -1.216  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.671  -1.902   0.304  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.584  -0.202   1.599  1.00  0.00           H  
HETATM   33  H20 UNL     1      -5.667   0.179   0.182  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   13   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   12   13
END

HMDB0038311
     RDKit          3D
xi-gamma-Undecalactone
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.9729    0.3424    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.5694   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -0.0897    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.1439   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -0.4678   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.0902    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.5145    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.2925   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -0.9570   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089    0.0534    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    1.3133    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    2.3843    0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    1.0657   -0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.0289    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    1.2537    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -0.4975    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.6361   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.0262   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    0.4345    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.1426    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.2342   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.3522   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -1.5615   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.3679   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    1.1956    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.0996    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -1.5801    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.0382    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.7347   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -1.1506   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -1.9015    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -0.2024    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    0.1787    0.1819 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
 11 12  2  0
 11 13  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END

Synonyms

Value	Source
XI-g-undecalactone	Generator
XI-γ-undecalactone	Generator
g-Undecalactone	HMDB
Γ-undecalactone	HMDB

Molecular Formula

C₁₁H₂₀O₂

Average Mass

184.2753

Monoisotopic Mass

184.146329884

IUPAC Name

5-heptyloxolan-2-one

Traditional Name

5-heptyldihydro-2(3H)-furanone

CAS Registry Number

Not Available

SMILES

CCCCCCCC1CCC(=O)O1

InChI Identifier

InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3

InChI Key

PHXATPHONSXBIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Lactones (LMFA07040030 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	3.74	ALOGPS
logP	3.31	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.26 m³·mol⁻¹	ChemAxon
Polarizability	22.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-8f487d9f5c5908a045c8	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9100000000-f2e76be7239fd347d477	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-3cc053772b2ab360bfdb	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9100000000-7b954a533af11294131f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-8f487d9f5c5908a045c8	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9100000000-f2e76be7239fd347d477	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9000000000-3cc053772b2ab360bfdb	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000i-9100000000-7b954a533af11294131f	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9100000000-48cdcf01b69117b0f4d7	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-d8d17a89abec55db8ef5	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5900000000-da475ce8b7877fb380bb	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-563f352131be9c571dd6	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-9ffe5a6958d3401a17b4	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-2900000000-a4e3bfda9c525bc9a950	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-d48762096062da4da3de	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-bdf024d2f8d89dbc72d2	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2900000000-9cc19fe024868a9744a7	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9500000000-8fe460d1b019014eb755	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9200000000-ac96fc81cba95bd3f1a8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9200000000-5d274ee60d5ebe3a6986	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-e62348082b5df0b63450	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258

External Links

HMDB ID

HMDB0038311

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020356

KNApSAcK ID

Not Available

Chemspider ID

7428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7714

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for gamma-Undecalactone (MMDBc0047772)

MOL for #<Metabolite:0x00007fed15475720>

3D MOL for #<Metabolite:0x00007fed15475720>

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3D-SDF for #<Metabolite:0x00007fed15475720>

PDB for #<Metabolite:0x00007fed15475720>

3D PDB for #<Metabolite:0x00007fed15475720>

SMILES for #<Metabolite:0x00007fed15475720>

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Structure for #<Metabolite:0x00007fed15475720>

3D Structure for #<Metabolite:0x00007fed15475720>