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Showing metabocard for Artemisia ketone (HMDB0303501)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:22:20 UTC
Update Date2021-09-24 02:22:21 UTC
HMDB IDHMDB0303501
Secondary Accession NumbersNone
Metabolite Identification
Common NameArtemisia ketone
DescriptionArtemisia ketone 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'. Artemisia ketone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Artemisia ketone is a berry, green, and herbal tasting compound found in sunflower and tarragon, which makes artemisia ketone a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303501 (Artemisia ketone)

  Mrv0541 02241217202D          

 11 10  0  0  0  0            999 V2000
    0.3602   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303501 (Artemisia ketone)

HMDB0303501
     RDKit          3D
Artemisia ketone
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.2383    1.0940   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -0.1151   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.3317   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -0.3992    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -1.6822   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    0.6805   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    1.4834   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    0.9417   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    0.4146   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    1.0550   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -0.6749    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    1.2649   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    1.9286    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.9608   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    0.4782    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -1.3745    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.3826    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.9239   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -2.4392    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -1.6123   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    1.8093   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    2.0698   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    0.4167   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    1.1125    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -1.0101    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -0.2647    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.5779    0.5277 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
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 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 HMDB0303501 (Artemisia ketone)

  Mrv0541 02241217202D          

 11 10  0  0  0  0            999 V2000
    0.3602   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303501

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3

> <INCHI_KEY>
OTYVBQZXUNBRTK-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.16956826684049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,6-trimethylhepta-1,5-dien-4-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.4326861876666666

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.590612805638905

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.1455

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,6-trimethylhepta-1,5-dien-4-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303501 (Artemisia ketone)

HMDB0303501
     RDKit          3D
Artemisia ketone
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.2383    1.0940   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -0.1151   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.3317   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -0.3992    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -1.6822   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    0.6805   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    1.4834   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    0.9417   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    0.4146   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    1.0550   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -0.6749    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    1.2649   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    1.9286    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.9608   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    0.4782    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -1.3745    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.3826    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.9239   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -2.4392    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -1.6123   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    1.8093   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    2.0698   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    0.4167   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    1.1125    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -1.0101    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -0.2647    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.5779    0.5277 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
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 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
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PDB for HMDB0303501 (Artemisia ketone)

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       0.672  -2.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.420  -1.196   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.420   0.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.074   1.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.420   0.448   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.766  -0.298   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.916  -1.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.916  -1.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.168   1.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.822  -1.046   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.224   2.542   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9   10                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0303501 (Artemisia ketone)

COMPND    HMDB0303501
HETATM    1  C1  UNL     1      -3.238   1.094  -0.087  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.742  -0.115  -0.290  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.252  -0.332  -0.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.001  -0.399   1.393  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.938  -1.682  -0.745  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.486   0.681  -0.812  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.199   1.483  -1.567  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.922   0.942  -0.845  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.941   0.415  -0.258  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.289   1.055  -0.625  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.056  -0.675   0.709  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.297   1.265  -0.232  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.625   1.929   0.222  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.329  -0.961  -0.593  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.423   0.478   1.763  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.561  -1.374   1.711  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.992  -0.383   1.940  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.731  -1.924  -1.450  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.795  -2.439   0.031  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.007  -1.612  -1.344  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.165   1.809  -1.553  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.157   2.070  -0.994  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.698   0.417  -1.412  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.903   1.112   0.292  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.142  -1.010   0.825  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.833  -0.265   1.721  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.497  -1.578   0.528  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5    6
CONECT    4   15   16   17
CONECT    5   18   19   20
CONECT    6    7    7    8
CONECT    8    9    9   21
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0303501 (Artemisia ketone)

CC(C)=CC(=O)C(C)(C)C=C
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INCHI for HMDB0303501 (Artemisia ketone)

InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name3,3,6-trimethylhepta-1,5-dien-4-one
Traditional Name3,3,6-trimethylhepta-1,5-dien-4-one
CAS Registry NumberNot Available
SMILES
CC(C)=CC(=O)C(C)(C)C=C
InChI Identifier
InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3
InChI KeyOTYVBQZXUNBRTK-UHFFFAOYSA-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
Predicted Chromatographic Properties
Spectra
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 IDFDB014849
KNApSAcK IDC00010385
Chemspider ID61641
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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