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Showing metabocard for (+)-Fenchone (HMDB0034985)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:55:16 UTC
Update Date2023-02-21 17:24:31 UTC
HMDB IDHMDB0034985
Secondary Accession Numbers
  • HMDB34985
Metabolite Identification
Common Name(+)-Fenchone
Description(+)-Fenchone belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-fenchone is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on (+)-Fenchone.
Structure
Data?1677000271
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034985 ((+)-Fenchone)

fenchone
  Mrv1652310031711232D          

 11 12  0  0  0  0            999 V2000
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0034985 ((+)-Fenchone)

HMDB0034985
     RDKit          3D
(+)-Fenchone
 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.3816   -0.0008    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.0933    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    0.5696   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    0.2087   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -0.6776   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.2774   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.1476    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.0976   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.7984    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    0.8026    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    1.7437    1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.3268    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.9633    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.7864    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    1.6297   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.0907   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -0.2810   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.1639   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -1.4138   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -1.8418   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -1.7904    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.6097   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    1.9908    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.3585   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.8942    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -1.8022    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.3976    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
  6  2  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0034985 ((+)-Fenchone)

fenchone
  Mrv1652310031711232D          

 11 12  0  0  0  0            999 V2000
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034985

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CCC(C)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3

> <INCHI_KEY>
LHXDLQBQYFFVNW-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.854032062009345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.0649199539999996

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5937409427587745

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.543800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenchone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034985 ((+)-Fenchone)

HMDB0034985
     RDKit          3D
(+)-Fenchone
 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.3816   -0.0008    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.0933    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    0.5696   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    0.2087   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -0.6776   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.2774   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.1476    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.0976   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.7984    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    0.8026    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    1.7437    1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.3268    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.9633    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.7864    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    1.6297   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.0907   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -0.2810   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.1639   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -1.4138   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -1.8418   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -1.7904    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.6097   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    1.9908    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.3585   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -0.8942    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -1.8022    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.3976    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
  6  2  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0034985 ((+)-Fenchone)

HEADER    PROTEIN                                 03-OCT-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: fenchone                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-17         0                                  
HETATM    1  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.949   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    7    2   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0034985 ((+)-Fenchone)

COMPND    HMDB0034985
HETATM    1  C1  UNL     1      -2.382  -0.001   1.181  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.230   0.093   0.284  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.544   0.570  -1.121  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.244   0.209  -1.837  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.527  -0.678  -0.906  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.626  -1.277  -0.078  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.154   0.148   0.199  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.185   1.098  -0.264  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.708  -0.798   1.238  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.051   0.803   0.799  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.021   1.744   1.564  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.271  -0.327   0.645  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.534   0.963   1.704  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.169  -0.786   1.961  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.773   1.630  -1.174  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.332  -0.091  -1.527  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.453  -0.281  -2.811  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.255   1.164  -2.069  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.162  -1.414  -1.352  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.320  -1.842  -0.701  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.259  -1.790   0.812  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.194   0.610  -0.118  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.177   1.991   0.397  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.149   1.358  -1.338  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.049  -0.894   2.117  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.922  -1.802   0.806  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.683  -0.398   1.588  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    6   10
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    7   19
CONECT    6   20   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   25   26   27
CONECT   10   11   11
END
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SMILES for HMDB0034985 ((+)-Fenchone)

CC1(C)C2CCC(C)(C2)C1=O
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INCHI for HMDB0034985 ((+)-Fenchone)

InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3,3-Trimethyl-2-norbornanoneChEBI
1,3,3-Trimethyl-2-norcamphanoneChEBI
1,3,3-Trimethylbicyclo[2.2.1]heptan-2-oneChEBI
(1R,4S)-(+)-FenchoneHMDB
(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]Heptan-2-oneHMDB
(1R,4S)-Fenchan-2-oneHMDB
(1R,4S)-FenchoneHMDB
L-alpha-FenchoneHMDB
L-FenchoneHMDB
Fenchone, (1S)-isomerMeSH, HMDB
Fenchone, (+-)-isomerMeSH, HMDB
Fenchone, (1R)-isomerMeSH, HMDB
(+)-FenchoneKEGG
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
Traditional Namefenchone
CAS Registry Number7787-20-4
SMILES
CC1(C)C2CCC(C)(C2)C1=O
InChI Identifier
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
InChI KeyLHXDLQBQYFFVNW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Fenchane monoterpenoid
  • Bicyclic monoterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point5-6 °CNot Available
Boiling Point192.00 to 194.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility73.14 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.52Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.88 g/LALOGPS
logP2.54ALOGPS
logP3.06ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.54 m³·mol⁻¹ChemAxon
Polarizability17.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.31131661259
DarkChem[M-H]-130.60531661259
DeepCCS[M+H]+137.19530932474
DeepCCS[M-H]-133.36830932474
DeepCCS[M-2H]-170.86530932474
DeepCCS[M+Na]+146.40330932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+127.032859911
AllCCS[M+NH4]+135.432859911
AllCCS[M+Na]+136.532859911
AllCCS[M-H]-136.032859911
AllCCS[M+Na-2H]-137.232859911
AllCCS[M+HCOO]-138.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.59 minutes32390414
Predicted by Siyang on May 30, 202215.3271 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.1 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1957.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid545.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid191.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid313.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid360.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid553.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid689.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)106.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1196.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid394.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1292.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid383.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate454.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA496.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water24.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+)-FenchoneCC1(C)C2CCC(C)(C2)C1=O1398.7Standard polar33892256
(+)-FenchoneCC1(C)C2CCC(C)(C2)C1=O1067.5Standard non polar33892256
(+)-FenchoneCC1(C)C2CCC(C)(C2)C1=O1071.2Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB014535
KNApSAcK IDC00011027
Chemspider ID13869
KEGG Compound IDC11387
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFenchone
METLIN IDNot Available
PubChem Compound14525
PDB IDNot Available
ChEBI ID4999
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1044072
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.