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Showing metabocard for (Z)-Oak lactone (HMDB0059817)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:31:06 UTC
Update Date2023-02-21 17:29:26 UTC
HMDB IDHMDB0059817
Secondary Accession Numbers
  • HMDB59817
Metabolite Identification
Common Name(Z)-Oak lactone
Description(Z)-Oak lactone 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 (Z)-Oak lactone is an extremely weak basic (essentially neutral) compound (based on its pKa) (Z)-Oak lactone is a spice tasting compound. Outside of the human body,. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.
Structure
Data?1677000566
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059817 ((Z)-Oak lactone)


  Mrv1652307301920012D          

 11 11  0  0  1  0            999 V2000
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  6  0  0  0
  7  6  1  0  0  0  0
  8  5  1  6  0  0  0
  7  8  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059817 ((Z)-Oak lactone)

HMDB0059817
     RDKit          3D
(Z)-Oak lactone
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.1382    1.2730   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    0.5436   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.7509    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.4940   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -0.9187   -0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9669    0.2723   -1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    0.5721   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    1.3815   -1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.2244   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.5682    0.6755 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2269    0.7542    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783    1.5666   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.5285    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    2.0910    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    0.3156   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    1.2265   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.3429   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -0.5070    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -2.4842    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -1.7975   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -1.6600   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.3616    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414   -1.1664   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -1.3624    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.9501    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    1.5707    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    0.8690    1.7753 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  6
  9 22  1  0
  9 23  1  0
 10 24  1  1
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0059817 ((Z)-Oak lactone)


  Mrv1652307301920012D          

 11 11  0  0  1  0            999 V2000
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  6  0  0  0
  7  6  1  0  0  0  0
  8  5  1  6  0  0  0
  7  8  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059817

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC[C@H]1OC(=O)C[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1

> <INCHI_KEY>
WNVCMFHPRIBNCW-HTQZYQBOSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.078055280278043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R)-5-butyl-4-methyloxolan-2-one

> <JCHEM_LOGP>
2.3427588816666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.046106565579531

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cis-3-methyl-4-octanolide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059817 ((Z)-Oak lactone)

HMDB0059817
     RDKit          3D
(Z)-Oak lactone
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.1382    1.2730   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    0.5436   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.7509    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.4940   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -0.9187   -0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9669    0.2723   -1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    0.5721   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    1.3815   -1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.2244   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.5682    0.6755 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2269    0.7542    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783    1.5666   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.5285    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    2.0910    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    0.3156   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    1.2265   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.3429   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -0.5070    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -2.4842    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -1.7975   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -1.6600   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.3616    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414   -1.1664   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -1.3624    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.9501    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    1.5707    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    0.8690    1.7753 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  6
  9 22  1  0
  9 23  1  0
 10 24  1  1
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0059817 ((Z)-Oak lactone)

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      -3.756   5.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    2    6    8                                                  
CONECT    8    5    7   11                                                  
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0059817 ((Z)-Oak lactone)

COMPND    HMDB0059817
HETATM    1  C1  UNL     1      -3.138   1.273  -0.116  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.944   0.544  -0.714  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.667  -0.751   0.033  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.522  -1.494  -0.512  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.803  -0.919  -0.555  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.967   0.272  -1.305  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.330   0.572  -1.148  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.017   1.382  -1.835  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.887  -0.224  -0.014  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.542  -0.568   0.676  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.227   0.754   1.289  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.878   1.567  -0.888  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.671   0.528   0.542  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.815   2.091   0.533  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.211   0.316  -1.767  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.072   1.226  -0.724  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.620  -1.343  -0.063  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.617  -0.507   1.108  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.472  -2.484   0.018  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.794  -1.797  -1.570  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.453  -1.660  -1.124  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.530   0.362   0.641  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.341  -1.166  -0.388  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.677  -1.362   1.403  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.024   0.950   2.061  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.346   1.571   0.541  1.00  0.00           H  
HETATM   27  H16 UNL     1       0.277   0.869   1.775  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   10   21
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   22   23
CONECT   10   11   24
CONECT   11   25   26   27
END
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SMILES for HMDB0059817 ((Z)-Oak lactone)

CCCC[C@H]1OC(=O)C[C@H]1C
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INCHI for HMDB0059817 ((Z)-Oak lactone)

InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Name(4R,5R)-5-butyl-4-methyloxolan-2-one
Traditional Namecis-3-methyl-4-octanolide
CAS Registry NumberNot Available
SMILES
CCCC[C@H]1OC(=O)C[C@H]1C
InChI Identifier
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChI KeyWNVCMFHPRIBNCW-HTQZYQBOSA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.85 g/LALOGPS
logP2.34ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability18.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.03231661259
DarkChem[M-H]-133.19531661259
DeepCCS[M+H]+140.72630932474
DeepCCS[M-H]-138.83130932474
DeepCCS[M-2H]-172.57130932474
DeepCCS[M+Na]+146.63730932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+132.032859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.532859911
AllCCS[M-H]-139.332859911
AllCCS[M+Na-2H]-140.832859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-Oak lactone[H][C@@]1(C)CC(=O)O[C@]1([H])CCCC1917.4Standard polar33892256
(Z)-Oak lactone[H][C@@]1(C)CC(=O)O[C@]1([H])CCCC1272.3Standard non polar33892256
(Z)-Oak lactone[H][C@@]1(C)CC(=O)O[C@]1([H])CCCC1306.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-Oak lactone GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-b15b0c2f3f0709a25e9a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-Oak lactone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-Oak lactone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-Oak lactone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-Oak lactone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 10V, Positive-QTOFsplash10-0a4i-1900000000-d4203163f573b11a386d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 20V, Positive-QTOFsplash10-066r-9400000000-ee394af6176c9224245c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 40V, Positive-QTOFsplash10-052f-9000000000-37c4fd3ea0cbdfad8afd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 10V, Negative-QTOFsplash10-0a4i-0900000000-f40a6ccf80e13d2888dd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 20V, Negative-QTOFsplash10-0bt9-1900000000-14f66f404f8021a1b6e12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 40V, Negative-QTOFsplash10-052f-9200000000-157495440a2ffe4254fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 10V, Negative-QTOFsplash10-0a4i-0900000000-376389ca50b091133eac2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 20V, Negative-QTOFsplash10-0bt9-5900000000-bc2a5e34986f371a0f612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 40V, Negative-QTOFsplash10-0f6x-9200000000-1423abfc2b39b28a5e662021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 10V, Positive-QTOFsplash10-07vi-3900000000-d0b002cacd142cef04da2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 20V, Positive-QTOFsplash10-03xu-9400000000-273d7e34202d32273a232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-Oak lactone 40V, Positive-QTOFsplash10-00kf-9000000000-74ebf437cefc322a0f842021-09-24Wishart 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 (predicted from logP)
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 IDFDB029743
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound41285
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available