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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:50:47 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036679

Secondary Accession Numbers

HMDB36679

Metabolite Identification

Common Name

Faurinone

Description

Faurinone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Faurinone has been detected, but not quantified in, several different foods, such as fats and oils, herbs and spices, red tea, green tea, and herbal tea. This could make faurinone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Faurinone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036679
     RDKit          3D
Faurinone
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.1787    3.3843   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    2.1671    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    2.3172    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.7903   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.1806    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -0.1936    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -0.5868   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -1.1592    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.5407    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -1.8107   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -0.7658   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.9383   -2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -0.9721    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.4476    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    1.1370    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.6328   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    4.0193   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    4.0092    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    3.0672   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.7443   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.2262    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.8056    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.8149   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.2305   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -1.5386   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -2.2110    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.8875    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.0435    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.7428    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -2.3664    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -2.7721   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -2.0213   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -0.3406   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -0.7239   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -2.0202   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -1.3777    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -1.5637   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.5289    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    0.8903   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    2.2195    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.7015    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.2531   -1.2970 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END


  Mrv0541 05061309162D          

 16 17  0  0  0  0            999 V2000
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036679

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2(C)CCCC2C1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-13(15)14(12)11(3)16/h10,12-14H,5-9H2,1-4H3

> <INCHI_KEY>
SSCVGFQOFLDIGI-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.39350658892535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[7a-methyl-5-(propan-2-yl)-octahydro-1H-inden-4-yl]ethan-1-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.093316958666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.393694231191642

> <JCHEM_PKA_STRONGEST_BASIC>
-7.357679004304275

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
67.4663

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-isopropyl-7a-methyl-octahydroinden-4-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036679
     RDKit          3D
Faurinone
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.1787    3.3843   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    2.1671    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    2.3172    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.7903   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.1806    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -0.1936    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -0.5868   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -1.1592    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.5407    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -1.8107   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -0.7658   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.9383   -2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -0.9721    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.4476    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    1.1370    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.6328   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    4.0193   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    4.0092    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    3.0672   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.7443   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.2262    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.8056    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.8149   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.2305   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -1.5386   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -2.2110    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.8875    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.0435    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.7428    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -2.3664    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -2.7721   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -2.0213   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -0.3406   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -0.7239   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -2.0202   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -1.3777    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -1.5637   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.5289    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    0.8903   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    2.2195    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.7015    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.2531   -1.2970 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

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       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.626   3.072   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   15                                                            
CONECT    5    6    8                                                       
CONECT    6    5   13                                                       
CONECT    7    9   12                                                       
CONECT    8    5   15                                                       
CONECT    9    7   15                                                       
CONECT   10    1    2   12                                                  
CONECT   11    3   14   16                                                  
CONECT   12    7   10   14                                                  
CONECT   13    6   14   15                                                  
CONECT   14   11   12   13                                                  
CONECT   15    4    8    9   13                                             
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0036679
HETATM    1  C1  UNL     1       0.179   3.384  -0.361  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.641   2.167   0.351  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.230   2.317   1.399  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.418   0.790  -0.153  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.005  -0.181   0.799  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.514  -0.194   0.651  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.949  -0.587  -0.742  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.176  -1.159   1.602  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.405  -1.541   0.778  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.455  -1.811  -0.433  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.482  -0.766  -0.691  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.933  -0.938  -2.148  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.743  -0.972   0.146  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.230   0.448   0.350  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.910   1.137   0.727  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.043   0.633  -0.415  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.101   4.019  -0.509  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.506   4.009   0.236  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.242   3.067  -1.332  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.918   0.744  -1.168  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.828   0.226   1.841  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.952   0.806   0.852  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.053  -0.815  -0.661  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.869   0.230  -1.473  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.493  -1.539  -1.076  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.148  -2.211   1.239  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.273  -0.887   1.591  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.853  -1.043   2.639  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.260  -1.743   1.670  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.159  -2.366   0.811  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.997  -2.772  -0.217  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.156  -2.021  -1.334  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.829  -0.341  -2.316  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.097  -0.724  -2.827  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.198  -2.020  -2.241  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.500  -1.378   1.150  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.494  -1.564  -0.400  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.972   0.529   1.160  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.571   0.890  -0.610  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.024   2.219   0.742  1.00  0.00           H  
HETATM   41  H25 UNL     1      -1.525   0.702   1.672  1.00  0.00           H  
HETATM   42  H26 UNL     1      -1.308   1.253  -1.297  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5   16   20
CONECT    5    6    9   21
CONECT    6    7    8   22
CONECT    7   23   24   25
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   13   16
CONECT   12   33   34   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   42
END

HMDB0036679
     RDKit          3D
Faurinone
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.1787    3.3843   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    2.1671    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    2.3172    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.7903   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.1806    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -0.1936    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -0.5868   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -1.1592    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.5407    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -1.8107   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -0.7658   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.9383   -2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -0.9721    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.4476    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    1.1370    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.6328   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    4.0193   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    4.0092    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    3.0672   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.7443   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.2262    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.8056    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.8149   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.2305   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -1.5386   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -2.2110    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.8875    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.0435    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -1.7428    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -2.3664    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -2.7721   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -2.0213   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -0.3406   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -0.7239   -2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -2.0202   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -1.3777    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -1.5637   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.5289    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    0.8903   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    2.2195    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.7015    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.2531   -1.2970 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Faurinone	MeSH

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

1-[7a-methyl-5-(propan-2-yl)-octahydro-1H-inden-4-yl]ethan-1-one

Traditional Name

1-(5-isopropyl-7a-methyl-octahydroinden-4-yl)ethanone

CAS Registry Number

21682-87-1

SMILES

CC(C)C1CCC2(C)CCCC2C1C(C)=O

InChI Identifier

InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-13(15)14(12)11(3)16/h10,12-14H,5-9H2,1-4H3

InChI Key

SSCVGFQOFLDIGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036679)

Source

Endogenous

Endogenous (HMDB: HMDB0036679)

Plant

Plant (HMDB: HMDB0036679)

Exogenous

Food

Food (HMDB: HMDB0036679)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0036679)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036679)

Role

Biological role

Energy source (HMDB: HMDB0036679)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036679)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.52 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	4.01	ALOGPS
logP	4.09	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	19.39	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.47 m³·mol⁻¹	ChemAxon
Polarizability	27.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.44	31661259
DarkChem	[M-H]-	147.574	31661259
DeepCCS	[M+H]+	155.946	30932474
DeepCCS	[M-H]-	153.01	30932474
DeepCCS	[M-2H]-	189.029	30932474
DeepCCS	[M+Na]+	164.726	30932474
AllCCS	[M+H]+	152.8	32859911
AllCCS	[M+H-H2O]+	149.1	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.2	32859911
AllCCS	[M-H]-	161.0	32859911
AllCCS	[M+Na-2H]-	161.6	32859911
AllCCS	[M+HCOO]-	162.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Faurinone	CC(C)C1CCC2(C)CCCC2C1C(C)=O	1931.8	Standard polar	33892256
Faurinone	CC(C)C1CCC2(C)CCCC2C1C(C)=O	1533.6	Standard non polar	33892256
Faurinone	CC(C)C1CCC2(C)CCCC2C1C(C)=O	1571.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Faurinone,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1C(C(C)C)CCC2(C)CCCC12	1756.6	Semi standard non polar	33892256
Faurinone,1TMS,isomer #1	CC(O[Si](C)(C)C)=C1C(C(C)C)CCC2(C)CCCC12	1760.5	Standard non polar	33892256
Faurinone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1C(C(C)C)CCC2(C)CCCC12	1694.0	Semi standard non polar	33892256
Faurinone,1TMS,isomer #2	C=C(O[Si](C)(C)C)C1C(C(C)C)CCC2(C)CCCC12	1747.1	Standard non polar	33892256
Faurinone,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1C(C(C)C)CCC2(C)CCCC12	1981.6	Semi standard non polar	33892256
Faurinone,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C1C(C(C)C)CCC2(C)CCCC12	2005.7	Standard non polar	33892256
Faurinone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1C(C(C)C)CCC2(C)CCCC12	1953.3	Semi standard non polar	33892256
Faurinone,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1C(C(C)C)CCC2(C)CCCC12	1969.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Faurinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9830000000-e1999f088cf0cb805238	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Faurinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 10V, Positive-QTOF	splash10-00di-0290000000-1da9eccec3beab6889b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 20V, Positive-QTOF	splash10-05gi-7970000000-bb5ef47bcadc24852577	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 40V, Positive-QTOF	splash10-067l-9300000000-245ae18cc06de8c7fa5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 10V, Negative-QTOF	splash10-00di-0090000000-f224c236af6633e5527e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 20V, Negative-QTOF	splash10-00di-0290000000-1470687523a0bdfb81de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 40V, Negative-QTOF	splash10-0a4i-1930000000-7e3d808cc98c71c1687e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 20V, Negative-QTOF	splash10-00fr-0490000000-8b6259b8f52fc63fe81f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 40V, Negative-QTOF	splash10-004i-2940000000-4f57d38c77b0aca6b300	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 10V, Positive-QTOF	splash10-05gi-6980000000-ae2a4b19754e869ffe9a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 20V, Positive-QTOF	splash10-001l-9300000000-47fdaa5c7c136df2ee8d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Faurinone 40V, Positive-QTOF	splash10-001i-9100000000-7f1dcde19db48a71275e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015609

KNApSAcK ID

C00021917

Chemspider ID

35014196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752034

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856391

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Faurinone (HMDB0036679)

MOL for HMDB0036679 (Faurinone)

3D MOL for HMDB0036679 (Faurinone)

3D SDF for HMDB0036679 (Faurinone)

3D-SDF for HMDB0036679 (Faurinone)

PDB for HMDB0036679 (Faurinone)

3D PDB for HMDB0036679 (Faurinone)

SMILES for HMDB0036679 (Faurinone)

INCHI for HMDB0036679 (Faurinone)

Structure for HMDB0036679 (Faurinone)

3D Structure for HMDB0036679 (Faurinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra