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Showing metabocard for Perilla ketone (HMDB0035328)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:17:26 UTC
Update Date2023-02-21 17:24:46 UTC
HMDB IDHMDB0035328
Secondary Accession Numbers
  • HMDB35328
Metabolite Identification
Common NamePerilla ketone
DescriptionPerilla ketone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Perilla ketone has been detected, but not quantified in, fats and oils and herbs and spices. This could make perilla ketone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Perilla ketone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035328 (Perilla ketone)

  Mrv0541 05061308232D          

 12 12  0  0  0  0            999 V2000
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035328 (Perilla ketone)

HMDB0035328
     RDKit          3D
Perilla ketone
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.8584    0.5399   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.5101    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.0391    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -0.3638    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    0.0467   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.8712   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -2.0960   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -0.4472   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.8330   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.7588    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -0.4951    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -1.2426   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -0.0488   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    0.1194   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    1.6084   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.5386    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.2214    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -1.0110    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    0.6014    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -1.4088    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -0.2688    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    1.0935   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.1083   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.7036    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    1.5915    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -2.3229   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0035328 (Perilla ketone)

  Mrv0541 05061308232D          

 12 12  0  0  0  0            999 V2000
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035328

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
LVHLZMUFIYAEQB-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.775806230215146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(furan-3-yl)-4-methylpentan-1-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.547831128333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.154659516686415

> <JCHEM_PKA_STRONGEST_BASIC>
-4.097997513580608

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
47.35170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perilla ketone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035328 (Perilla ketone)

HMDB0035328
     RDKit          3D
Perilla ketone
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.8584    0.5399   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.5101    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.0391    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -0.3638    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    0.0467   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.8712   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -2.0960   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -0.4472   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.8330   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.7588    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -0.4951    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -1.2426   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -0.0488   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    0.1194   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    1.6084   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.5386    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.2214    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -1.0110    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    0.6014    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -1.4088    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -0.2688    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    1.0935   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -0.1083   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.7036    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    1.5915    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -2.3229   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0035328 (Perilla ketone)

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       2.916   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.582   2.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.913   2.445   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.419   6.287   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.420   2.125   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    9   12                                                       
CONECT    8    1    2    3                                                  
CONECT    9    5    7   10                                                  
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0035328 (Perilla ketone)

COMPND    HMDB0035328
HETATM    1  C1  UNL     1      -2.858   0.540  -1.142  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.197   0.510   0.208  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.193  -0.039   1.214  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.991  -0.364   0.261  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.113   0.047  -0.681  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.274  -0.871  -0.588  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.049  -2.096  -0.785  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.615  -0.447  -0.293  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.089   0.833  -0.019  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.430   0.759   0.202  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.778  -0.495   0.075  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.731  -1.243  -0.218  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.326  -0.049  -1.907  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.902   0.119  -1.104  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.979   1.608  -1.438  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.947   1.539   0.556  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.636  -0.221   2.162  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.538  -1.011   0.807  1.00  0.00           H  
HETATM   19  H7  UNL     1      -4.069   0.601   1.350  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.301  -1.409   0.129  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.584  -0.269   1.308  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.384   1.094  -0.603  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.300  -0.108  -1.725  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.447   1.704   0.000  1.00  0.00           H  
HETATM   25  H13 UNL     1       5.084   1.591   0.441  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.829  -2.323  -0.363  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7    8
CONECT    8    9   12   12
CONECT    9   10   10   24
CONECT   10   11   25
CONECT   11   12
CONECT   12   26
END
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SMILES for HMDB0035328 (Perilla ketone)

CC(C)CCC(=O)C1=COC=C1
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INCHI for HMDB0035328 (Perilla ketone)

InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(3-Furanyl)-4-methyl-1-pentanoneHMDB
1-(3-Furyl)-4-methyl-1-pentanoneHMDB
1-Furan-3-yl-4-methylpentan-1-oneHMDB
beta-Furyl isoamyl ketoneHMDB
Purple mint plant extractHMDB
Purple mint plant isolateHMDB
Perilla ketoneMeSH
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name1-(furan-3-yl)-4-methylpentan-1-one
Traditional Nameperilla ketone
CAS Registry Number553-84-4
SMILES
CC(C)CCC(=O)C1=COC=C1
InChI Identifier
InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3
InChI KeyLVHLZMUFIYAEQB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Point223.00 to 225.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility281.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.76Not 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 IDFDB013998
KNApSAcK IDC00010319
Chemspider ID61667
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPerilla ketone
METLIN IDNot Available
PubChem Compound68381
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1401701
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.. .