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Showing metabocard for 6-Decanolide (HMDB0033203)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:54 UTC
Update Date2023-02-21 17:23:14 UTC
HMDB IDHMDB0033203
Secondary Accession Numbers
  • HMDB33203
Metabolite Identification
Common Name6-Decanolide
Description6-Decanolide belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. 6-Decanolide is a sweet, creamy, and tonka tasting compound. Based on a literature review very few articles have been published on 6-Decanolide.
Structure
Data?1677000194
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033203 (6-Decanolide)


  Mrv0541 05061306592D          

 12 12  0  0  0  0            999 V2000
   -2.8012    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033203 (6-Decanolide)

HMDB0033203
     RDKit          3D
6-Decanolide
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.7560    0.6636    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.2390    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    0.1197   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -0.7223   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.6176   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.7818   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    0.8965    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    0.7059    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.7893    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.4420   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -2.0113   -1.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -1.4879   -0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.6414    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.3799    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.6957    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -1.2883    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -0.0331    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -0.0665   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.2066   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -1.7679   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -0.3416   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -0.9732    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.5600   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    0.9765   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.0893    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    1.8575    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    1.1557   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    1.1556    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -1.1910    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -0.9145   -0.0703 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  5  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
  6 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
Download

3D SDF for HMDB0033203 (6-Decanolide)


  Mrv0541 05061306592D          

 12 12  0  0  0  0            999 V2000
   -2.8012    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033203

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1CCCCC(=O)O1

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

> <INCHI_KEY>
YKVIWISPFDZYOW-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.174390271947978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-butyloxepan-2-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.8669233853333327

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041498008221131

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.654900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epsilon-decalactone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033203 (6-Decanolide)

HMDB0033203
     RDKit          3D
6-Decanolide
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.7560    0.6636    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.2390    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    0.1197   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -0.7223   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.6176   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.7818   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    0.8965    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    0.7059    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.7893    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -1.4420   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -2.0113   -1.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -1.4879   -0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.6414    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.3799    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.6957    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -1.2883    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -0.0331    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -0.0665   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.2066   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -1.7679   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -0.3416   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -0.9732    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.5600   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    0.9765   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.0893    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    1.8575    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    1.1557   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    1.1556    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -1.1910    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -0.9145   -0.0703 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  5  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
  6 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
Download

PDB for HMDB0033203 (6-Decanolide)

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      -5.229   1.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.182   0.819   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.680   1.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.633   0.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.599   4.085   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.211   1.877   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4    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
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3D PDB for HMDB0033203 (6-Decanolide)

COMPND    HMDB0033203
HETATM    1  C1  UNL     1       3.756   0.664   1.191  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.623  -0.239   0.748  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.227   0.120  -0.663  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.111  -0.722  -1.189  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.151  -0.618  -0.381  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.672   0.782  -0.342  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.660   0.897   0.807  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.047   0.706   0.179  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.283  -0.789   0.142  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.480  -1.442  -0.914  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.064  -2.011  -1.865  1.00  0.00           O  
HETATM   12  O2  UNL     1      -1.096  -1.488  -0.959  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.912   0.641   2.288  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.659   0.380   0.617  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.482   1.696   0.860  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.890  -1.288   0.872  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.768  -0.033   1.438  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.116  -0.067  -1.308  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.022   1.207  -0.743  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.418  -1.768  -1.257  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.868  -0.342  -2.213  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.090  -0.973   0.662  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.081   1.560  -0.226  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.174   0.976  -1.333  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.523   0.089   1.556  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.585   1.857   1.334  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.083   1.156  -0.832  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.806   1.156   0.815  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.017  -1.191   1.148  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.383  -0.915  -0.070  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   12   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   12
END
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SMILES for HMDB0033203 (6-Decanolide)

CCCCC1CCCCC(=O)O1
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INCHI for HMDB0033203 (6-Decanolide)

InChI=1S/C10H18O2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
epsilon-DecalactoneMeSH
6-ButylhexanolideHMDB
6-Hydroxydecanoic acid epsilon-lactoneHMDB
7-Butyl-2-oxepanoneHMDB
7-Butyl-2-oxepanone, 9ci, 8ciHMDB
7-Butyloxepan-2-oneHMDB
e-DecalactoneHMDB
FEMA 3613HMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name7-butyloxepan-2-one
Traditional Nameepsilon-decalactone
CAS Registry Number5579-78-2
SMILES
CCCCC1CCCCC(=O)O1
InChI Identifier
InChI=1S/C10H18O2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3
InChI KeyYKVIWISPFDZYOW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassNot Available
Direct ParentLactones
Alternative Parents
Substituents
  • Caprolactone
  • Oxepane
  • Lactone
  • 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility393.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP2.92ALOGPS
logP2.87ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.65 m³·mol⁻¹ChemAxon
Polarizability20.17 ųChemAxon
Number of Rings1ChemAxon
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]+138.47731661259
DarkChem[M-H]-136.13331661259
DeepCCS[M+H]+145.11930932474
DeepCCS[M-H]-141.7830932474
DeepCCS[M-2H]-179.21830932474
DeepCCS[M+Na]+154.29230932474
AllCCS[M+H]+139.932859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-143.332859911
AllCCS[M+Na-2H]-144.532859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-DecanolideCCCCC1CCCCC(=O)O12137.3Standard polar33892256
6-DecanolideCCCCC1CCCCC(=O)O11329.3Standard non polar33892256
6-DecanolideCCCCC1CCCCC(=O)O11392.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Decanolide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9500000000-dfe8d77ffaa4f0948a6b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Decanolide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Decanolide 75V, Positive-QTOFsplash10-0a4i-9000000000-824cd6b2664a9ae3b2f32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Decanolide 15V, Positive-QTOFsplash10-00di-2900000000-d355032d57a93e3768fd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Decanolide 30V, Positive-QTOFsplash10-00di-2900000000-639616456bf144929f0d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Decanolide 60V, Positive-QTOFsplash10-0ab9-9100000000-2c53229db8bd9ae30ab12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Decanolide 45V, Positive-QTOFsplash10-05fr-9600000000-bed017c818c2f2ae35be2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 10V, Positive-QTOFsplash10-00di-0900000000-76ff1003eef3eca2a6582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 20V, Positive-QTOFsplash10-00xr-8900000000-3ac6646b50bcfcf1ee302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 40V, Positive-QTOFsplash10-052f-9100000000-3b549ba96db46f8647062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 10V, Negative-QTOFsplash10-014i-0900000000-7d39a3c31ec23c3abc9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 20V, Negative-QTOFsplash10-016r-2900000000-a377ffcc438bdc22722c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 40V, Negative-QTOFsplash10-0a4l-9100000000-f283e05f01e7342b37b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 10V, Negative-QTOFsplash10-014i-0900000000-efbd93a1a83feefc94df2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 20V, Negative-QTOFsplash10-014i-1900000000-1a7ab30a6d626456e31b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 40V, Negative-QTOFsplash10-0aou-9700000000-18c31ad758022d5c8aec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 10V, Positive-QTOFsplash10-00di-3900000000-59fda53cc8e02a93ec3b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 20V, Positive-QTOFsplash10-05fu-9800000000-7053e238619a0ae1e2292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Decanolide 40V, Positive-QTOFsplash10-052f-9000000000-36153774a371c91c1bda2021-09-24Wishart 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011215
KNApSAcK IDNot Available
Chemspider ID56345
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62583
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1375021
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.. .