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Showing metabocard for Filbertone (HMDB0303507)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:25:04 UTC
Update Date2021-09-24 02:25:04 UTC
HMDB IDHMDB0303507
Secondary Accession NumbersNone
Metabolite Identification
Common NameFilbertone
DescriptionFilbertone, also known as 5-methylhept-2-en-4-one, is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Filbertone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Filbertone is a sweet, filbert, and hazelnut tasting compound found in common hazelnut, which makes filbertone a potential biomarker for the consumption of this food product. Filbertone is the principal flavor compound of hazelnuts. It is used in perfumery and is designated as generally recognized as safe (GRAS) for use in foods .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303507 (Filbertone)


  Mrv0541 02241215122D          

  9  8  0  0  0  0            999 V2000
    1.0721   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0303507 (Filbertone)

HMDB0303507
     RDKit          3D
Filbertone
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.4467    1.0842    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.6608    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -0.5536   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -1.0411    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -2.2774   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.3387    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -1.3242    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    0.7950   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.3334   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    1.9443    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    1.3645   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    0.2840    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    1.3512    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.2197   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.0899    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.7224    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -2.1383    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -0.8051    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.1589    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    1.6447   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    1.2420   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -0.1710   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.3612   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0303507 (Filbertone)


  Mrv0541 02241215122D          

  9  8  0  0  0  0            999 V2000
    1.0721   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303507

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
ARJWAURHQDJJAC-GQCTYLIASA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.255756554109368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-methylhept-2-en-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.9372986003333335

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.602823005368308

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.3184

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-methylhept-2-en-4-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303507 (Filbertone)

HMDB0303507
     RDKit          3D
Filbertone
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.4467    1.0842    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.6608    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -0.5536   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -1.0411    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -2.2774   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.3387    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -1.3242    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    0.7950   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.3334   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    1.9443    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    1.3645   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    0.2840    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    1.3512    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.2197   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.0899    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.7224    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -2.1383    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -0.8051    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.1589    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    1.6447   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    1.2420   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -0.1710   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.3612   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0303507 (Filbertone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.001  -0.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001   0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615   1.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -3.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.615   3.079   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.001   1.539   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0303507 (Filbertone)

COMPND    HMDB0303507
HETATM    1  C1  UNL     1       3.447   1.084   0.002  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.040   0.661   0.262  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.599  -0.554  -0.004  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.257  -1.041   0.216  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.076  -2.277  -0.102  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.903  -0.339   0.733  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.061  -1.324   0.960  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.415   0.795  -0.127  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.829   0.333  -1.504  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.661   1.944   0.669  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.615   1.364  -1.052  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.176   0.284   0.285  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.336   1.351   0.696  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.372  -1.220  -0.434  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.662   0.090   1.719  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.413  -1.722   0.002  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.648  -2.138   1.579  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.822  -0.805   1.555  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.376   1.159   0.351  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.756   1.645  -0.210  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.070   1.242  -2.089  1.00  0.00           H  
HETATM   22  H13 UNL     1      -0.958  -0.171  -2.006  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.666  -0.361  -1.500  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3   13
CONECT    3    4   14
CONECT    4    5    5    6
CONECT    6    7    8   15
CONECT    7   16   17   18
CONECT    8    9   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0303507 (Filbertone)

CCC(C)C(=O)\C=C\C
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INCHI for HMDB0303507 (Filbertone)

InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methyl-(e)-2-hepten-4-oneMeSH
5-Methylhept-2-en-4-oneMeSH
(e)-5-Methylhept-2-en-4-oneMeSH
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(2E)-5-methylhept-2-en-4-one
Traditional Name(2E)-5-methylhept-2-en-4-one
CAS Registry NumberNot Available
SMILES
CCC(C)C(=O)\C=C\C
InChI Identifier
InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyARJWAURHQDJJAC-GQCTYLIASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
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
logP2.56ALOGPS
logP2.94ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.32 m³·mol⁻¹ChemAxon
Polarizability15.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+130.54932859911
AllCCS[M+H-H2O]+126.27332859911
AllCCS[M+Na]+135.68832859911
AllCCS[M+NH4]+134.53732859911
AllCCS[M-H]-132.78432859911
AllCCS[M+Na-2H]-135.5632859911
AllCCS[M+HCOO]-138.6632859911
DeepCCS[M+H]+133.31930932474
DeepCCS[M-H]-130.25630932474
DeepCCS[M-2H]-167.42930932474
DeepCCS[M+Na]+142.41430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Filbertone,1TMS,isomer #1C/C=C/C(O[Si](C)(C)C)=C(C)CC1181.1Semi standard non polar33892256
Filbertone,1TMS,isomer #1C/C=C/C(O[Si](C)(C)C)=C(C)CC1146.2Standard non polar33892256
Filbertone,1TMS,isomer #1C/C=C/C(O[Si](C)(C)C)=C(C)CC1162.3Standard polar33892256
Filbertone,1TBDMS,isomer #1C/C=C/C(O[Si](C)(C)C(C)(C)C)=C(C)CC1393.5Semi standard non polar33892256
Filbertone,1TBDMS,isomer #1C/C=C/C(O[Si](C)(C)C(C)(C)C)=C(C)CC1377.0Standard non polar33892256
Filbertone,1TBDMS,isomer #1C/C=C/C(O[Si](C)(C)C(C)(C)C)=C(C)CC1354.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 10V, Positive-QTOFsplash10-004i-1900000000-96d4b3935c78626cdad12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 20V, Positive-QTOFsplash10-056r-9400000000-7b95c561de07956b38682019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 40V, Positive-QTOFsplash10-0a4l-9000000000-8307e3573bb9d35de8aa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 10V, Negative-QTOFsplash10-004i-1900000000-7cccd492a0326d0d46552019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 20V, Negative-QTOFsplash10-004i-7900000000-760829d23db8144d22812019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 40V, Negative-QTOFsplash10-0apl-9000000000-dd96f8ab52b8c2ce97a02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 10V, Positive-QTOFsplash10-0a4i-9100000000-b12df22a920603e69a672021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 20V, Positive-QTOFsplash10-0a4i-9000000000-3ce9a09882c46e20d91e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 40V, Positive-QTOFsplash10-0a4i-9000000000-72a65d43cb149d1b2ae42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 10V, Negative-QTOFsplash10-004i-2900000000-b1f45adfc531bb4b7cdc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 20V, Negative-QTOFsplash10-004j-9400000000-fc46ea653d00bac346d12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Filbertone 40V, Negative-QTOFsplash10-0ldm-9000000000-d7862e6aee96b34ad49b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029650
KNApSAcK IDNot Available
Chemspider ID4515100
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362588
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