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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:54 UTC

Update Date

2023-02-21 17:23:14 UTC

HMDB ID

HMDB0033203

Secondary Accession Numbers

HMDB33203

Metabolite Identification

Common Name

6-Decanolide

Description

6-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

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

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
epsilon-Decalactone	MeSH
6-Butylhexanolide	HMDB
6-Hydroxydecanoic acid epsilon-lactone	HMDB
7-Butyl-2-oxepanone	HMDB
7-Butyl-2-oxepanone, 9ci, 8ci	HMDB
7-Butyloxepan-2-one	HMDB
e-Decalactone	HMDB
FEMA 3613	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

7-butyloxepan-2-one

Traditional Name

epsilon-decalactone

CAS Registry Number

5579-78-2

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 Key

YKVIWISPFDZYOW-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033203)
Cell membrane (HMDB: HMDB0033203)

Source

Exogenous

Exogenous (HMDB: HMDB0033203)

Food

Food (HMDB: HMDB0033203)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033203)

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	393.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.87	ChemAxon
logS	-2.8	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	3	ChemAxon
Refractivity	47.65 m³·mol⁻¹	ChemAxon
Polarizability	20.17 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]+	138.477	31661259
DarkChem	[M-H]-	136.133	31661259
DeepCCS	[M+H]+	145.119	30932474
DeepCCS	[M-H]-	141.78	30932474
DeepCCS	[M-2H]-	179.218	30932474
DeepCCS	[M+Na]+	154.292	30932474
AllCCS	[M+H]+	139.9	32859911
AllCCS	[M+H-H2O]+	135.5	32859911
AllCCS	[M+NH4]+	144.0	32859911
AllCCS	[M+Na]+	145.2	32859911
AllCCS	[M-H]-	143.3	32859911
AllCCS	[M+Na-2H]-	144.5	32859911
AllCCS	[M+HCOO]-	145.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Decanolide	CCCCC1CCCCC(=O)O1	2137.3	Standard polar	33892256
6-Decanolide	CCCCC1CCCCC(=O)O1	1329.3	Standard non polar	33892256
6-Decanolide	CCCCC1CCCCC(=O)O1	1392.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Decanolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9500000000-dfe8d77ffaa4f0948a6b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Decanolide 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 - 6-Decanolide 75V, Positive-QTOF	splash10-0a4i-9000000000-824cd6b2664a9ae3b2f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Decanolide 15V, Positive-QTOF	splash10-00di-2900000000-d355032d57a93e3768fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Decanolide 30V, Positive-QTOF	splash10-00di-2900000000-639616456bf144929f0d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Decanolide 60V, Positive-QTOF	splash10-0ab9-9100000000-2c53229db8bd9ae30ab1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Decanolide 45V, Positive-QTOF	splash10-05fr-9600000000-bed017c818c2f2ae35be	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 10V, Positive-QTOF	splash10-00di-0900000000-76ff1003eef3eca2a658	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 20V, Positive-QTOF	splash10-00xr-8900000000-3ac6646b50bcfcf1ee30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 40V, Positive-QTOF	splash10-052f-9100000000-3b549ba96db46f864706	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 10V, Negative-QTOF	splash10-014i-0900000000-7d39a3c31ec23c3abc9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 20V, Negative-QTOF	splash10-016r-2900000000-a377ffcc438bdc22722c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 40V, Negative-QTOF	splash10-0a4l-9100000000-f283e05f01e7342b37b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 20V, Negative-QTOF	splash10-014i-1900000000-1a7ab30a6d626456e31b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 40V, Negative-QTOF	splash10-0aou-9700000000-18c31ad758022d5c8aec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 10V, Positive-QTOF	splash10-00di-3900000000-59fda53cc8e02a93ec3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 20V, Positive-QTOF	splash10-05fu-9800000000-7053e238619a0ae1e229	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Decanolide 40V, Positive-QTOF	splash10-052f-9000000000-36153774a371c91c1bda	2021-09-24	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

FDB011215

KNApSAcK ID

Not Available

Chemspider ID

56345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62583

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1375021

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 6-Decanolide (HMDB0033203)

MOL for HMDB0033203 (6-Decanolide)

3D MOL for HMDB0033203 (6-Decanolide)

3D SDF for HMDB0033203 (6-Decanolide)

3D-SDF for HMDB0033203 (6-Decanolide)

PDB for HMDB0033203 (6-Decanolide)

3D PDB for HMDB0033203 (6-Decanolide)

SMILES for HMDB0033203 (6-Decanolide)

INCHI for HMDB0033203 (6-Decanolide)

Structure for HMDB0033203 (6-Decanolide)

3D Structure for HMDB0033203 (6-Decanolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra