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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 23:35:56 UTC

Update Date

2023-02-21 17:26:30 UTC

HMDB ID

HMDB0038311

Secondary Accession Numbers

HMDB38311

Metabolite Identification

Common Name

xi-gamma-Undecalactone

Description

xi-gamma-Undecalactone 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. Thus, XI-gamma-undecalactone is considered to be a fatty ester. Based on a literature review very few articles have been published on xi-gamma-Undecalactone.

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

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

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 )

Ontology

Exogenous (HMDB: HMDB0038311)

Food

Fruit

Drupe

Peach (FooDB: FOOD00149)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.752	31661259
DarkChem	[M-H]-	142.792	31661259
DeepCCS	[M+H]+	148.687	30932474
DeepCCS	[M-H]-	145.151	30932474
DeepCCS	[M-2H]-	182.781	30932474
DeepCCS	[M+Na]+	157.969	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	151.0	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	151.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	7.25 minutes	32390414
Predicted by Siyang on May 30, 2022	18.4849 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2513.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	605.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	233.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	384.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	424.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	788.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	796.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1646.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	496.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1610.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	579.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	629.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	588.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	32.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-gamma-Undecalactone	CCCCCCCC1CCC(=O)O1	2275.9	Standard polar	33892256
xi-gamma-Undecalactone	CCCCCCCC1CCC(=O)O1	1491.8	Standard non polar	33892256
xi-gamma-Undecalactone	CCCCCCCC1CCC(=O)O1	1590.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)	splash10-000i-9000000000-8f487d9f5c5908a045c8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)	splash10-000i-9100000000-f2e76be7239fd347d477	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)	splash10-000i-9000000000-3cc053772b2ab360bfdb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)	splash10-000i-9100000000-7b954a533af11294131f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)	splash10-000i-9000000000-8f487d9f5c5908a045c8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)	splash10-000i-9100000000-f2e76be7239fd347d477	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)	splash10-000i-9000000000-3cc053772b2ab360bfdb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-gamma-Undecalactone EI-B (Non-derivatized)	splash10-000i-9100000000-7b954a533af11294131f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-gamma-Undecalactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9100000000-48cdcf01b69117b0f4d7	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-gamma-Undecalactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-gamma-Undecalactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 10V, Positive-QTOF	splash10-000i-0900000000-d8d17a89abec55db8ef5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 20V, Positive-QTOF	splash10-000i-5900000000-da475ce8b7877fb380bb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 40V, Positive-QTOF	splash10-052f-9000000000-563f352131be9c571dd6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 10V, Negative-QTOF	splash10-001i-0900000000-9ffe5a6958d3401a17b4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 20V, Negative-QTOF	splash10-001r-2900000000-a4e3bfda9c525bc9a950	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 40V, Negative-QTOF	splash10-0006-9200000000-d48762096062da4da3de	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 10V, Negative-QTOF	splash10-001i-0900000000-bdf024d2f8d89dbc72d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 20V, Negative-QTOF	splash10-001i-2900000000-9cc19fe024868a9744a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 40V, Negative-QTOF	splash10-0a5c-9500000000-8fe460d1b019014eb755	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 10V, Positive-QTOF	splash10-0a4i-9200000000-ac96fc81cba95bd3f1a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 20V, Positive-QTOF	splash10-0a4l-9200000000-5d274ee60d5ebe3a6986	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-gamma-Undecalactone 40V, Positive-QTOF	splash10-052f-9100000000-e62348082b5df0b63450	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for xi-gamma-Undecalactone (HMDB0038311)

MOL for HMDB0038311 (xi-gamma-Undecalactone)

3D MOL for HMDB0038311 (xi-gamma-Undecalactone)

3D SDF for HMDB0038311 (xi-gamma-Undecalactone)

3D-SDF for HMDB0038311 (xi-gamma-Undecalactone)

PDB for HMDB0038311 (xi-gamma-Undecalactone)

3D PDB for HMDB0038311 (xi-gamma-Undecalactone)

SMILES for HMDB0038311 (xi-gamma-Undecalactone)

INCHI for HMDB0038311 (xi-gamma-Undecalactone)

Structure for HMDB0038311 (xi-gamma-Undecalactone)

3D Structure for HMDB0038311 (xi-gamma-Undecalactone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra