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Showing metabocard for Junionone (HMDB0037280)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:21 UTC
Update Date2023-02-21 17:25:45 UTC
HMDB IDHMDB0037280
Secondary Accession Numbers
  • HMDB37280
Metabolite Identification
Common NameJunionone
DescriptionJunionone belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Junionone has been detected, but not quantified in, fruits. This could make junionone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Junionone.
Structure
Data?1677000345
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037280 (Junionone)

  Mrv0541 05061309412D          

 11 11  0  0  0  0            999 V2000
   -2.6459   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0037280 (Junionone)

HMDB0037280
     RDKit          3D
Junionone
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.1741    0.2038    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    0.7149    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    1.8633   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -0.1054    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    0.3340   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -0.4615   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -1.6291    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -1.2954    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.1331   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.9277    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    0.7516   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    0.9073    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.7778    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.1191    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.0893    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.3305   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -0.7470   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -1.5195    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -2.6346   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -1.7781   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -1.3863    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    1.7489    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    1.3669    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    0.2420    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    1.7429   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    0.8945   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.1434   -2.2507 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
  9 10  1  0
  9 11  1  0
  9  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0037280 (Junionone)

  Mrv0541 05061309412D          

 11 11  0  0  0  0            999 V2000
   -2.6459   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037280

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)\C=C\C1CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8(11)4-5-9-6-7-10(9,2)3/h4-5,9H,6-7H2,1-3H3/b5-4+

> <INCHI_KEY>
HTLAJCAGSLWZJN-SNAWJCMRSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.498564220603512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-(2,2-dimethylcyclobutyl)but-3-en-2-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.54870455

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.84106073011298

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7200956633042495

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.4881

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(2,2-dimethylcyclobutyl)but-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037280 (Junionone)

HMDB0037280
     RDKit          3D
Junionone
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.1741    0.2038    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    0.7149    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    1.8633   -0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -0.1054    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    0.3340   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -0.4615   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -1.6291    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -1.2954    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.1331   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.9277    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    0.7516   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    0.9073    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.7778    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.1191    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.0893    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.3305   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -0.7470   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -1.5195    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -2.6346   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -1.7781   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -1.3863    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    1.7489    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    1.3669    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    0.2420    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    1.7429   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    0.8945   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.1434   -2.2507 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
  9 10  1  0
  9 11  1  0
  9  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0037280 (Junionone)

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      -4.939  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.859   2.948   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.319   2.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.629  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.859   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.169  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.319   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.939   0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    1    4   11                                                  
CONECT    9    5    6   10                                                  
CONECT   10    2    3    7    9                                             
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037280 (Junionone)

COMPND    HMDB0037280
HETATM    1  C1  UNL     1       4.174   0.204   0.917  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.008   0.715   0.174  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.049   1.863  -0.323  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.823  -0.105   0.019  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.761   0.334  -0.646  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.462  -0.462  -0.828  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.649  -1.629   0.082  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.149  -1.295   0.089  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.728   0.133  -0.269  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.578   0.928   0.995  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.582   0.752  -1.333  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.439   0.907   1.731  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.006  -0.778   1.371  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.052   0.119   0.218  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.795  -1.089   0.448  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.831   1.330  -1.062  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.595  -0.747  -1.879  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.271  -1.519   1.122  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.529  -2.635  -0.357  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.717  -1.778  -0.725  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.614  -1.386   1.092  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.842   1.749   0.916  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.571   1.367   1.228  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.353   0.242   1.862  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.154   1.743  -1.574  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.640   0.895  -1.018  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.506   0.143  -2.251  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    9   17
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0037280 (Junionone)

CC(=O)\C=C\C1CCC1(C)C
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INCHI for HMDB0037280 (Junionone)

InChI=1S/C10H16O/c1-8(11)4-5-9-6-7-10(9,2)3/h4-5,9H,6-7H2,1-3H3/b5-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(2,2-Dimethylcyclobutyl)-3-buten-2-oneHMDB
JuniononeMeSH
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name(3E)-4-(2,2-dimethylcyclobutyl)but-3-en-2-one
Traditional Name(3E)-4-(2,2-dimethylcyclobutyl)but-3-en-2-one
CAS Registry Number51847-79-1
SMILES
CC(=O)\C=C\C1CCC1(C)C
InChI Identifier
InChI=1S/C10H16O/c1-8(11)4-5-9-6-7-10(9,2)3/h4-5,9H,6-7H2,1-3H3/b5-4+
InChI KeyHTLAJCAGSLWZJN-SNAWJCMRSA-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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility211.8 mg/L @ 25 °C (est)The Good Scents Company Information System
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 IDFDB016299
KNApSAcK IDC00010470
Chemspider ID9227021
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11051859
PDB IDNot Available
ChEBI ID171930
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1859701
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.. .