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Showing metabocard for 7-Methyl-3-octen-2-one (HMDB0039461)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:55:41 UTC
Update Date2023-02-21 17:26:58 UTC
HMDB IDHMDB0039461
Secondary Accession Numbers
  • HMDB39461
Metabolite Identification
Common Name7-Methyl-3-octen-2-one
Description7-Methyl-3-octen-2-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 7-Methyl-3-octen-2-one is a floral and fruity tasting compound. 7-Methyl-3-octen-2-one has been detected, but not quantified in, milk and milk products. This could make 7-methyl-3-octen-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Methyl-3-octen-2-one.
Structure
Data?1677000418
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039461 (7-Methyl-3-octen-2-one)

  Mrv0541 02241219372D          

 10  9  0  0  0  0            999 V2000
   -2.5012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.0307    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0039461 (7-Methyl-3-octen-2-one)

HMDB0039461
     RDKit          3D
7-Methyl-3-octen-2-one
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.9950   -0.8699    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -0.7678   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -1.1960   -1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.1691   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.3082    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.9217    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.0849    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.0690   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.5249   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.9344    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -1.1149    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -1.6210    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    0.1348    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.0849   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.2105    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    1.9711    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    0.4407    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.7622   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    1.7177    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.6556   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -0.3022   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.0897   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    1.1745   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.9018    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -0.6742    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -1.9802    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0039461 (7-Methyl-3-octen-2-one)

  Mrv0541 02241219372D          

 10  9  0  0  0  0            999 V2000
   -2.5012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.0307    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039461

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+

> <INCHI_KEY>
QFSMRIFNMXHJQK-FNORWQNLSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.713645879305965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-7-methyloct-3-en-2-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.8699329013333332

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851332576763706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.568802312537407

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-7-methyloct-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039461 (7-Methyl-3-octen-2-one)

HMDB0039461
     RDKit          3D
7-Methyl-3-octen-2-one
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.9950   -0.8699    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -0.7678   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -1.1960   -1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.1691   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.3082    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.9217    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.0849    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.0690   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.5249   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.9344    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -1.1149    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -1.6210    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    0.1348    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.0849   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.2105    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    1.9711    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    0.4407    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.7622   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    1.7177    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -0.6556   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -0.3022   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.0897   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    1.1745   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.9018    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -0.6742    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -1.9802    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0039461 (7-Methyl-3-octen-2-one)

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      -4.669   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.335  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.335  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.669  -0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.335   1.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0039461 (7-Methyl-3-octen-2-one)

COMPND    HMDB0039461
HETATM    1  C1  UNL     1       3.995  -0.870   0.527  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.058  -0.768  -0.615  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.396  -1.196  -1.726  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.730  -0.169  -0.467  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.293   0.308   0.675  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.041   0.922   1.017  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.053   1.085   0.077  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.740  -0.069  -0.518  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.827   0.525  -1.445  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.502  -0.934   0.448  1.00  0.00           C  
HETATM   11  H1  UNL     1       5.005  -1.115   0.212  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.614  -1.621   1.279  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.017   0.135   1.043  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.066  -0.085  -1.311  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.031   0.210   1.499  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.300   1.971   1.401  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.314   0.441   1.971  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.761   1.762  -0.778  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.851   1.718   0.585  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.109  -0.656  -1.196  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.467  -0.302  -1.773  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.349   1.090  -2.259  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.433   1.174  -0.768  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.104  -0.902   1.477  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.579  -0.674   0.517  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.457  -1.980   0.066  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0039461 (7-Methyl-3-octen-2-one)

CC(C)CC\C=C\C(C)=O
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INCHI for HMDB0039461 (7-Methyl-3-octen-2-one)

InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-7-Methyl-3-octen-2-oneHMDB
7-Methyloct-3-en-2-oneHMDB
FEMA 3868HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(3E)-7-methyloct-3-en-2-one
Traditional Name(3E)-7-methyloct-3-en-2-one
CAS Registry Number33046-81-0
SMILES
CC(C)CC\C=C\C(C)=O
InChI Identifier
InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+
InChI KeyQFSMRIFNMXHJQK-FNORWQNLSA-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
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.504 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB019062
KNApSAcK IDNot Available
Chemspider ID4515601
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363231
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1515111
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.. .