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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:10:33 UTC

Update Date

2022-03-07 02:54:47 UTC

HMDB ID

HMDB0036109

Secondary Accession Numbers

HMDB36109

Metabolite Identification

Common Name

1,3,5-Bisabolatrien-10-one

Description

1,3,5-Bisabolatrien-10-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 1,3,5-Bisabolatrien-10-one.

Structure

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

HMDB0036109
     RDKit          3D
1,3,5-Bisabolatrien-10-one
 38 38  0  0  0  0  0  0  0  0999 V2000
    6.0687    0.4330   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    0.1448   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -1.0994   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -1.3641   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -0.4197   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.7397   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -0.7573    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    0.1371   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.0428   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    0.2419    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    0.7919    1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -0.2128    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    0.4827   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.0568    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.8101    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.0891    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    1.2180   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    0.8173    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -0.5076   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -1.8645   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -2.3270   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -1.8108   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -1.3298    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.2352    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.3425    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.0408   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.2295   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.1070   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    0.5916   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606   -1.2930    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232    1.5899   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040    0.0873   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.2619   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -0.6861    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.1035    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -0.1080    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.5955    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    2.0384    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 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
  9 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
M  END


  Mrv0541 05061308532D          

 16 16  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036109

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3

> <INCHI_KEY>
UWAKTEDKARQVDV-UHFFFAOYSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.882994508432972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-(4-methylphenyl)heptan-3-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.873719569

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.401324530055797

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.90990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-(4-methylphenyl)heptan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036109
     RDKit          3D
1,3,5-Bisabolatrien-10-one
 38 38  0  0  0  0  0  0  0  0999 V2000
    6.0687    0.4330   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    0.1448   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -1.0994   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -1.3641   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -0.4197   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.7397   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -0.7573    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    0.1371   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.0428   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    0.2419    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    0.7919    1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -0.2128    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    0.4827   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.0568    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.8101    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.0891    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    1.2180   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    0.8173    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -0.5076   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -1.8645   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -2.3270   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -1.8108   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -1.3298    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.2352    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.3425    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.0408   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.2295   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.1070   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    0.5916   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606   -1.2930    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232    1.5899   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040    0.0873   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.2619   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -0.6861    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.1035    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -0.1080    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.5955    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    2.0384    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 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
  9 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  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       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    8   12                                                       
CONECT    6    9   12                                                       
CONECT    7   10   13                                                       
CONECT    8    5   14                                                       
CONECT    9    6   14                                                       
CONECT   10    7   15                                                       
CONECT   11    1    2   15                                                  
CONECT   12    3    5    6                                                  
CONECT   13    4    7   14                                                  
CONECT   14    8    9   13                                                  
CONECT   15   10   11   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0036109
HETATM    1  C1  UNL     1       6.069   0.433  -0.453  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.595   0.145  -0.334  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.119  -1.099  -0.718  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.744  -1.364  -0.604  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.881  -0.420  -0.125  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.416  -0.740  -0.016  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.115  -0.757   1.452  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.395   0.137  -0.886  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.860  -0.043  -0.916  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.637   0.242   0.288  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.263   0.792   1.288  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.079  -0.213   0.265  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.764   0.483  -0.866  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.744   0.057   1.588  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.354   0.810   0.254  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.726   1.089   0.146  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.261   1.218  -1.223  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.387   0.817   0.529  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.596  -0.508  -0.638  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.768  -1.864  -1.098  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.347  -2.327  -0.897  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.279  -1.811  -0.358  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.773  -1.330   1.748  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.228   0.235   1.932  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.002  -1.342   1.913  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.041  -0.041  -1.957  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.119   1.229  -0.748  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.070  -1.107  -1.231  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.253   0.592  -1.764  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.061  -1.293   0.070  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.823   1.590  -0.676  1.00  0.00           H  
HETATM   32  H16 UNL     1      -5.804   0.087  -0.957  1.00  0.00           H  
HETATM   33  H17 UNL     1      -4.263   0.262  -1.815  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.348  -0.686   2.321  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.593   1.103   1.930  1.00  0.00           H  
HETATM   36  H20 UNL     1      -5.836  -0.108   1.482  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.711   1.595   0.641  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.129   2.038   0.433  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6   15
CONECT    6    7    8   22
CONECT    7   23   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11   12
CONECT   12   13   14   30
CONECT   13   31   32   33
CONECT   14   34   35   36
CONECT   15   16   16   37
CONECT   16   38
END

HMDB0036109
     RDKit          3D
1,3,5-Bisabolatrien-10-one
 38 38  0  0  0  0  0  0  0  0999 V2000
    6.0687    0.4330   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    0.1448   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -1.0994   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -1.3641   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -0.4197   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.7397   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -0.7573    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    0.1371   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.0428   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369    0.2419    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    0.7919    1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -0.2128    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    0.4827   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.0568    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.8101    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    1.0891    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    1.2180   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    0.8173    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -0.5076   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -1.8645   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -2.3270   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -1.8108   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -1.3298    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.2352    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.3425    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.0408   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.2295   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.1070   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    0.5916   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606   -1.2930    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232    1.5899   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040    0.0873   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.2619   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -0.6861    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.1035    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -0.1080    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.5955    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    2.0384    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 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
  9 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-6-(4-methylphenyl)-3-heptanone	HMDB

Chemical Formula

C₁₅H₂₂O

Average Molecular Weight

218.3346

Monoisotopic Molecular Weight

218.167065326

IUPAC Name

2-methyl-6-(4-methylphenyl)heptan-3-one

Traditional Name

2-methyl-6-(4-methylphenyl)heptan-3-one

CAS Registry Number

76760-40-2

SMILES

CC(C)C(=O)CCC(C)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3

InChI Key

UWAKTEDKARQVDV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
P-cymene
Toluene
Benzenoid
Monocyclic benzene moiety
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036109)
Cell membrane (HMDB: HMDB0036109)

Cellular substructure

Extracellular (HMDB: HMDB0036109)
Membrane (HMDB: HMDB0036109)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036109)

Source

Endogenous

Endogenous (HMDB: HMDB0036109)

Plant

Plant (HMDB: HMDB0036109)

Animal

Animal (HMDB: HMDB0036109)

Exogenous

Food

Food (HMDB: HMDB0036109)

Herb and spice

Spice

Chinese cinnamon (FooDB: FOOD00050)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036109)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036109)

Cellular process

Cell signaling (HMDB: HMDB0036109)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036109)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036109)

Nutrient

Nutrient (HMDB: HMDB0036109)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036109)

Emulsifier (HMDB: HMDB0036109)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0063 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.87	ChemAxon
logS	-4.5	ALOGPS
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	5	ChemAxon
Refractivity	68.91 m³·mol⁻¹	ChemAxon
Polarizability	26.88 Å³	ChemAxon
Number of Rings	1	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]+	154.741	31661259
DarkChem	[M-H]-	152.759	31661259
DeepCCS	[M+H]+	160.269	30932474
DeepCCS	[M-H]-	157.911	30932474
DeepCCS	[M-2H]-	190.871	30932474
DeepCCS	[M+Na]+	166.362	30932474
AllCCS	[M+H]+	151.6	32859911
AllCCS	[M+H-H2O]+	147.7	32859911
AllCCS	[M+NH4]+	155.3	32859911
AllCCS	[M+Na]+	156.3	32859911
AllCCS	[M-H]-	158.5	32859911
AllCCS	[M+Na-2H]-	159.1	32859911
AllCCS	[M+HCOO]-	159.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3,5-Bisabolatrien-10-one	CC(C)C(=O)CCC(C)C1=CC=C(C)C=C1	2209.6	Standard polar	33892256
1,3,5-Bisabolatrien-10-one	CC(C)C(=O)CCC(C)C1=CC=C(C)C=C1	1619.2	Standard non polar	33892256
1,3,5-Bisabolatrien-10-one	CC(C)C(=O)CCC(C)C1=CC=C(C)C=C1	1615.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3,5-Bisabolatrien-10-one,1TMS,isomer #1	CC(C)=C(CCC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C	1807.1	Semi standard non polar	33892256
1,3,5-Bisabolatrien-10-one,1TMS,isomer #1	CC(C)=C(CCC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C	1751.7	Standard non polar	33892256
1,3,5-Bisabolatrien-10-one,1TMS,isomer #2	CC1=CC=C(C(C)CC=C(O[Si](C)(C)C)C(C)C)C=C1	1771.5	Semi standard non polar	33892256
1,3,5-Bisabolatrien-10-one,1TMS,isomer #2	CC1=CC=C(C(C)CC=C(O[Si](C)(C)C)C(C)C)C=C1	1711.8	Standard non polar	33892256
1,3,5-Bisabolatrien-10-one,1TBDMS,isomer #1	CC(C)=C(CCC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C(C)(C)C	2044.7	Semi standard non polar	33892256
1,3,5-Bisabolatrien-10-one,1TBDMS,isomer #1	CC(C)=C(CCC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C(C)(C)C	1973.6	Standard non polar	33892256
1,3,5-Bisabolatrien-10-one,1TBDMS,isomer #2	CC1=CC=C(C(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C)C=C1	2017.8	Semi standard non polar	33892256
1,3,5-Bisabolatrien-10-one,1TBDMS,isomer #2	CC1=CC=C(C(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C)C=C1	1941.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5-Bisabolatrien-10-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-5910000000-64781d54b4e730072aab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5-Bisabolatrien-10-one 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 - 1,3,5-Bisabolatrien-10-one 10V, Negative-QTOF	splash10-014i-0090000000-c6c3be47d293ce1775ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 20V, Negative-QTOF	splash10-014i-4490000000-fafca550bac7c06dc921	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 40V, Negative-QTOF	splash10-0159-9300000000-254031561aea1dfcb997	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 10V, Negative-QTOF	splash10-014i-0090000000-868e2fb00a2cfbf6c529	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 20V, Negative-QTOF	splash10-014i-5970000000-131bc9ebab8fee25ffdd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 40V, Negative-QTOF	splash10-0006-9400000000-37eb02bc350c51e358b5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 10V, Positive-QTOF	splash10-014i-2290000000-87abcaa639ed319ce8a8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 20V, Positive-QTOF	splash10-00di-9420000000-d412a22c9e130240d646	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 40V, Positive-QTOF	splash10-0603-9300000000-de11eca0d28dc5e9af44	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 10V, Positive-QTOF	splash10-00kf-9850000000-44d7089607008d85cac4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 20V, Positive-QTOF	splash10-0006-9300000000-48fb5462fb8672513a3c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5-Bisabolatrien-10-one 40V, Positive-QTOF	splash10-00kf-9600000000-a5675307e3515aa0f7e2	2021-09-23	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

FDB014955

KNApSAcK ID

C00011627

Chemspider ID

35014096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71360448

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1,3,5-Bisabolatrien-10-one (HMDB0036109)

MOL for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

3D MOL for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

3D SDF for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

3D-SDF for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

PDB for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

3D PDB for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

SMILES for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

INCHI for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

Structure for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

3D Structure for HMDB0036109 (1,3,5-Bisabolatrien-10-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra