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Showing metabocard for 3-Methylene-2-octanone (HMDB0037170)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:43 UTC
Update Date2023-02-21 17:25:41 UTC
HMDB IDHMDB0037170
Secondary Accession Numbers
  • HMDB37170
Metabolite Identification
Common Name3-Methylene-2-octanone
Description3-Methylene-2-octanone belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. 3-Methylene-2-octanone is a mushroom and musty tasting compound. Based on a literature review very few articles have been published on 3-Methylene-2-octanone.
Structure
Data?1677000341
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037170 (3-Methylene-2-octanone)

  Mrv0541 05061309362D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
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3D MOL for HMDB0037170 (3-Methylene-2-octanone)

HMDB0037170
     RDKit          3D
3-Methylene-2-octanone
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.0412   -1.9734    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -0.8909    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.6466   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.5841    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.8391   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -0.2807    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.1649   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -0.0612   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    1.1335   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.3136    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -2.1756    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -2.6121    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.4529   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -1.5050   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    1.4641    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    0.5013    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.9895   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    1.7984    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -1.1958   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -0.5031    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    1.2404   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0514   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -0.4315   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.9397   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    2.0743   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    1.2619   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
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3D SDF for HMDB0037170 (3-Methylene-2-octanone)

  Mrv0541 05061309362D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037170

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-4-5-6-7-8(2)9(3)10/h2,4-7H2,1,3H3

> <INCHI_KEY>
VBZQKPYXKJXTHZ-UHFFFAOYSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.361366384292747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylideneoctan-2-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.0363979646666666

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.79394416659121

> <JCHEM_PKA_STRONGEST_BASIC>
-4.734460434410227

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.6036

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylideneoctan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037170 (3-Methylene-2-octanone)

HMDB0037170
     RDKit          3D
3-Methylene-2-octanone
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.0412   -1.9734    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -0.8909    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.6466   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.5841    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.8391   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -0.2807    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.1649   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -0.0612   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    1.1335   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -0.3136    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -2.1756    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -2.6121    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.4529   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -1.5050   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    1.4641    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    0.5013    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.9895   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    1.7984    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -1.1958   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -0.5031    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    1.2404   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0514   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -0.4315   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.9397   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    2.0743   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    1.2619   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0037170 (3-Methylene-2-octanone)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0037170 (3-Methylene-2-octanone)

COMPND    HMDB0037170
HETATM    1  C1  UNL     1      -2.041  -1.973   1.013  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.838  -0.891   0.239  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.501  -0.647  -0.291  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.096   0.584   0.334  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.485   0.839  -0.214  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.449  -0.281   0.040  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.781   0.165  -0.579  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.985  -0.061  -0.020  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.880   1.133  -0.874  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.129  -0.314   0.463  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.027  -2.176   1.418  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.212  -2.612   1.207  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.533  -0.453  -1.397  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.169  -1.505  -0.062  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.501   1.464   0.053  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.183   0.501   1.440  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.425   0.989  -1.316  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.827   1.798   0.225  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.127  -1.196  -0.497  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.595  -0.503   1.107  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.888   1.240  -0.337  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.650   0.051  -1.672  1.00  0.00           H  
HETATM   23  H13 UNL     1       4.613  -0.432  -0.175  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.060   0.940  -1.616  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.727   2.074  -0.335  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.852   1.262  -1.423  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    8
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7   21   22   23
CONECT    8    9   10   10
CONECT    9   24   25   26
END
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SMILES for HMDB0037170 (3-Methylene-2-octanone)

CCCCCC(=C)C(C)=O
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INCHI for HMDB0037170 (3-Methylene-2-octanone)

InChI=1S/C9H16O/c1-4-5-6-7-8(2)9(3)10/h2,4-7H2,1,3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Pentyl-1-buten-3-oneHMDB
3-Methyleneoctan-2-oneHMDB
3-Pentyl-3-buten-2-oneHMDB
FEMA 3725HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name3-methylideneoctan-2-one
Traditional Name3-methylideneoctan-2-one
CAS Registry Number63759-55-7
SMILES
CCCCCC(=C)C(C)=O
InChI Identifier
InChI=1S/C9H16O/c1-4-5-6-7-8(2)9(3)10/h2,4-7H2,1,3H3
InChI KeyVBZQKPYXKJXTHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-branched alpha,beta-unsaturated ketones
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
  • 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 locationSource
ProcessNot Available
Role
Industrial applicationBiological role
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
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 IDFDB016166
KNApSAcK IDNot Available
Chemspider ID56030
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62218
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .