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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:21:34 UTC

Update Date

2023-02-21 17:25:35 UTC

HMDB ID

HMDB0037116

Secondary Accession Numbers

HMDB37116

Metabolite Identification

Common Name

delta-Decalactone

Description

delta-Decalactone, also known as 5-decanolide or δ-amylvalerolactone, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Thus, delta-decalactone is considered to be a fatty ester lipid molecule. delta-Decalactone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. delta-Decalactone is a sweet, apricot, and butter tasting compound. delta-Decalactone has been detected, but not quantified, in several different foods, such as coconuts, evergreen blackberries, bilberries, milk and milk products, and fats and oils. This could make delta-decalactone a potential biomarker for the consumption of these foods. A delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6.

Structure

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

HMDB0037116
     RDKit          3D
delta-Decalactone
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9070   -1.1563    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.3572    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.5727   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -0.0544    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.2200   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.3661   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -0.0415   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    0.8265   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    0.0200    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.0036    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -0.1785    2.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.1734    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -1.5488    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -1.5848   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -1.3275    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.8475    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225    0.7659   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.6681   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.1481   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.3918    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -1.1383    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.3130   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -0.2212   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -1.4698   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.4395   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -0.9668   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    1.1087   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.7226   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -1.0293    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    0.5118    1.2075 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  2  0
 10 12  1  0
 12  6  1  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
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
M  END

HMDB0037116
     RDKit          3D
delta-Decalactone
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9070   -1.1563    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.3572    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.5727   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -0.0544    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.2200   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.3661   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -0.0415   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    0.8265   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    0.0200    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.0036    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -0.1785    2.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.1734    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -1.5488    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -1.5848   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -1.3275    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.8475    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225    0.7659   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.6681   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.1481   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.3918    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -1.1383    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.3130   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -0.2212   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -1.4698   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.4395   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -0.9668   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    1.1087   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.7226   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -1.0293    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    0.5118    1.2075 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  2  0
 10 12  1  0
 12  6  1  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
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    5   10                                                       
CONECT    9    6    7   12                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0037116
HETATM    1  C1  UNL     1      -3.907  -1.156   0.600  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.720   0.357   0.474  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.483   0.573  -0.377  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.262  -0.054   0.273  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.089   0.220  -0.659  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.201  -0.366  -0.108  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.288  -0.042  -1.096  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.335   0.826  -0.429  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.840   0.020   0.776  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.700  -0.004   1.724  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.927  -0.178   2.944  1.00  0.00           O  
HETATM   12  O2  UNL     1       1.439   0.173   1.178  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.201  -1.549   1.354  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.699  -1.585  -0.411  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.953  -1.328   0.926  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.592   0.848   1.441  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.623   0.766  -0.024  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.368   1.668  -0.486  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.597   0.148  -1.387  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.080   0.392   1.270  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.427  -1.138   0.428  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.015   1.313  -0.780  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.289  -0.221  -1.656  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.130  -1.470  -0.040  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.906   0.440  -2.023  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.830  -0.967  -1.432  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.148   1.109  -1.093  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.784   1.723  -0.036  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.039  -1.029   0.457  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.737   0.512   1.207  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   12   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   12
END

HMDB0037116
     RDKit          3D
delta-Decalactone
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9070   -1.1563    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.3572    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.5727   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -0.0544    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.2200   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.3661   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -0.0415   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    0.8265   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    0.0200    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.0036    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -0.1785    2.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.1734    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -1.5488    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -1.5848   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -1.3275    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.8475    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225    0.7659   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.6681   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.1481   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.3918    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -1.1383    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.3130   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -0.2212   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -1.4698   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.4395   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -0.9668   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    1.1087   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.7226   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -1.0293    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    0.5118    1.2075 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  2  0
 10 12  1  0
 12  6  1  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
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Decanolide	ChEBI
5-Hydroxydecanoic acid delta-lactone	ChEBI
6-Pentyltetrahydro-2H-pyran-2-one	ChEBI
6-Pentylvalerolactone	ChEBI
delta-Amylvalerolactone	ChEBI
5-Hydroxydecanoate delta-lactone	Generator
5-Hydroxydecanoate δ-lactone	Generator
5-Hydroxydecanoic acid δ-lactone	Generator
Δ-amylvalerolactone	Generator
Δ-decalactone	Generator
(+/-)-5-decanolide	HMDB
(+/-)-6-pentyltetrahydro-2H-pyran-2-one	HMDB
(+/-)-delta-pentyl-delta-valerolactone	HMDB
5-Amyl-5-hydroxypentanoic acid lactone	HMDB
5-Decalactone	HMDB
5-Decanolide (laquo deltaraquo -decalactone)	HMDB
5-Hydroxydecanoic acid lactone	HMDB
5-Hydroxydecanoic acid laquo deltaraquo -lactone	HMDB
5-Hydroxydecanoic lactone	HMDB
5-Pentyl-5-pentanolide	HMDB
Amyl-delta-valerolactone	HMDB
Amyl-laquo deltaraquo -valerolactone	HMDB
D-Decalactone	HMDB
Decan-5-olide	HMDB
Decanoic acid, 5-hydroxy-, laquo deltaraquo -lactone	HMDB
Decanolide-1,5	HMDB
delta-Decanolactone	HMDB
delta-Pentyl-delta-valerolactone	HMDB
FEMA 2361	HMDB
laquo deltaraquo -Amylvalerolactone	HMDB
laquo deltaraquo -Decalactone	HMDB
laquo deltaraquo -Decanolactone	HMDB
laquo deltaraquo -Decanolide	HMDB
LT laquo deltaraquo GT -Decalactone	HMDB
tetrahydro-6-Pentyl-2H-pyran-2-one	HMDB
delta-Decalactone	ChEBI
5-Pentyl-δ-valerolactone	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

6-pentyloxan-2-one

Traditional Name

delta-decalactone

CAS Registry Number

705-86-2

SMILES

CCCCCC1CCCC(=O)O1

InChI Identifier

InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3

InChI Key

GHBSPIPJMLAMEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
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

delta-lactone (CHEBI:87327 )
Lactones (LMFA07040028 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037116)
Cell membrane (HMDB: HMDB0037116)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037116)

Source

Exogenous

Food

Food (HMDB: HMDB0037116)

Fruit

Berry

Tropical fruit

Coconut (FooDB: FOOD00336)

Fruits (FooDB: FOOD00871)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Endogenous

Plant

Plant (HMDB: HMDB0037116)

Animal

Animal (HMDB: HMDB0037116)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037116)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0037116)
Flavoring Agent (HMDB: HMDB0037116)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-27.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	117.00 to 120.00 °C. @ 0.02 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	2.469 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	3.07	ALOGPS
logP	2.87	ChemAxon
logS	-2.9	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	4	ChemAxon
Refractivity	47.65 m³·mol⁻¹	ChemAxon
Polarizability	20.37 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]+	139.323	31661259
DarkChem	[M-H]-	136.657	31661259
DeepCCS	[M+H]+	144.477	30932474
DeepCCS	[M-H]-	141.215	30932474
DeepCCS	[M-2H]-	178.62	30932474
DeepCCS	[M+Na]+	153.656	30932474
AllCCS	[M+H]+	140.7	32859911
AllCCS	[M+H-H2O]+	136.4	32859911
AllCCS	[M+NH4]+	144.7	32859911
AllCCS	[M+Na]+	145.9	32859911
AllCCS	[M-H]-	143.9	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	146.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
delta-Decalactone	CCCCCC1CCCC(=O)O1	2197.1	Standard polar	33892256
delta-Decalactone	CCCCCC1CCCC(=O)O1	1416.6	Standard non polar	33892256
delta-Decalactone	CCCCCC1CCCC(=O)O1	1518.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - delta-Decalactone EI-B (Non-derivatized)	splash10-006y-9000000000-ac2a38db48be894bcefb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - delta-Decalactone EI-B (Non-derivatized)	splash10-006y-9000000000-ac2a38db48be894bcefb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Decalactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-054p-9200000000-4283f9517b8326841e44	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Decalactone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - delta-Decalactone LC-ESI-QTOF , positive-QTOF	splash10-0udi-0900000000-3c39b7a149b7ba8485e4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - delta-Decalactone LC-ESI-QTOF , positive-QTOF	splash10-052s-3900000000-42c0e919e06f752d329b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - delta-Decalactone 20V, Positive-QTOF	splash10-052s-3900000000-8e0e2851665ab93bd758	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - delta-Decalactone 10V, Positive-QTOF	splash10-0udi-0900000000-3c39b7a149b7ba8485e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - delta-Decalactone 20V, Positive-QTOF	splash10-052s-3900000000-42c0e919e06f752d329b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 10V, Positive-QTOF	splash10-00di-0900000000-11bf82b4dc2d02619d9f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 20V, Positive-QTOF	splash10-001i-9300000000-779e83454acaf855ef9b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 40V, Positive-QTOF	splash10-052f-9000000000-e0b8ff2526444a9e77ea	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 10V, Negative-QTOF	splash10-016r-0900000000-68ca694b3df625447e8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 20V, Negative-QTOF	splash10-016r-4900000000-eee21863a417d6e9e7dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 40V, Negative-QTOF	splash10-0006-9100000000-c81b070c315fcda68fd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 20V, Negative-QTOF	splash10-014i-1900000000-9934ee91f9331ff1917d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 40V, Negative-QTOF	splash10-0a4l-9500000000-1747d0a806f5cceb5902	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 10V, Positive-QTOF	splash10-00dl-9500000000-cb09dd4b56ab03241d2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 20V, Positive-QTOF	splash10-052f-9200000000-761645e1c27bffca7a20	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Decalactone 40V, Positive-QTOF	splash10-052f-9000000000-625675dc767cf1aaf752	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016109

KNApSAcK ID

C00023985

Chemspider ID

12282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Δ-Decalactone

METLIN ID

Not Available

PubChem Compound

12810

PDB ID

Not Available

ChEBI ID

87327

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013411

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 delta-Decalactone (HMDB0037116)

MOL for HMDB0037116 (delta-Decalactone)

3D MOL for HMDB0037116 (delta-Decalactone)

3D SDF for HMDB0037116 (delta-Decalactone)

3D-SDF for HMDB0037116 (delta-Decalactone)

PDB for HMDB0037116 (delta-Decalactone)

3D PDB for HMDB0037116 (delta-Decalactone)

SMILES for HMDB0037116 (delta-Decalactone)

INCHI for HMDB0037116 (delta-Decalactone)

Structure for HMDB0037116 (delta-Decalactone)

3D Structure for HMDB0037116 (delta-Decalactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra