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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:26:36 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038160

Secondary Accession Numbers

HMDB38160

Metabolite Identification

Common Name

7(14)-Isodaucen-10-one

Description

7(14)-Isodaucen-10-one belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Based on a literature review a small amount of articles have been published on 7(14)-Isodaucen-10-one.

Structure

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

HMDB0038160
     RDKit          3D
7(14)-Isodaucen-10-one
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.0119    2.5896    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    1.2908    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.6468    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.3565   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -1.3144   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.2429    0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -1.2143   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.4889   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.2753    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.6312    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.3018   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    0.6651    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.0883    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.9920   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.0977   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    0.8062    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    3.2212    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    3.1199    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.3782    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    0.1429    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    0.1983   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8162   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.7153   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.5425   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -2.4675   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -3.1628   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -2.6920    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.5015    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -2.2643    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.4640   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    0.7777    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    0.8353    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.8475    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -0.1126   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    2.0924   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    2.8574    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    2.0596   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.7681   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    1.6769    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    0.1070    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16  2  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv0541 05061310162D          

 16 17  0  0  0  0            999 V2000
    0.8611   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038160

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2(C)C1CC(=C)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h10,12-13H,3,5-9H2,1-2,4H3

> <INCHI_KEY>
JBOONPKUPONSIB-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.667985013348527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3a-methyl-7-methylidene-1-(propan-2-yl)-decahydroazulen-4-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.257605511666666

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.481507760773818

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
67.2956

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-3a-methyl-7-methylidene-hexahydro-1H-azulen-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038160
     RDKit          3D
7(14)-Isodaucen-10-one
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.0119    2.5896    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    1.2908    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.6468    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.3565   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -1.3144   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.2429    0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -1.2143   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.4889   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.2753    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.6312    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.3018   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    0.6651    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.0883    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.9920   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.0977   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    0.8062    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    3.2212    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    3.1199    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.3782    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    0.1429    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    0.1983   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8162   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.7153   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.5425   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -2.4675   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -3.1628   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -2.6920    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.5015    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -2.2643    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.4640   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    0.7777    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    0.8353    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.8475    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -0.1126   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    2.0924   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    2.8574    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    2.0596   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.7681   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    1.6769    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    0.1070    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16  2  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  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       1.607  -1.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.144  -1.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.720  -0.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.779   4.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.428   1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.760   3.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.684   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.169   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   0.193   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.114  -0.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.760   0.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.054   1.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   3.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.054   2.694   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.915   5.155   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   15                                                            
CONECT    5    6   11                                                       
CONECT    6    5   14                                                       
CONECT    7    8   12                                                       
CONECT    8    7   15                                                       
CONECT    9   11   13                                                       
CONECT   10    1    2   12                                                  
CONECT   11    3    5    9                                                  
CONECT   12    7   10   13                                                  
CONECT   13    9   12   15                                                  
CONECT   14    6   15   16                                                  
CONECT   15    4    8   13   14                                             
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0038160
HETATM    1  C1  UNL     1      -2.012   2.590   1.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.869   1.291   0.789  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.191   0.647   0.560  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.170  -0.356  -0.569  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.077  -1.314  -0.243  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.411  -2.243   0.454  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.686  -1.214  -0.690  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.645  -1.489  -2.179  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.132  -2.275   0.008  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.399  -1.631   0.481  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.408  -0.302  -0.240  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.217   0.665   0.552  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.637   0.088   0.658  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.366   1.992  -0.160  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.030   0.098  -0.422  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.491   0.806   0.809  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.131   3.221   1.217  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.957   3.120   1.052  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.965   1.378   0.342  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.487   0.143   1.516  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.975   0.198  -1.505  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.157  -0.816  -0.625  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.251  -0.715  -2.696  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.396  -1.542  -2.563  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.153  -2.467  -2.390  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.317  -3.163  -0.652  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.439  -2.692   0.881  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.341  -1.502   1.586  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.274  -2.264   0.202  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.906  -0.464  -1.209  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.887   0.778   1.606  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.208   0.835   1.255  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.622  -0.847   1.265  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.071  -0.113  -0.321  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.354   2.092  -0.669  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.272   2.857   0.519  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.605   2.060  -0.984  1.00  0.00           H  
HETATM   38  H22 UNL     1      -0.107   0.768  -1.291  1.00  0.00           H  
HETATM   39  H23 UNL     1       0.184   1.677   0.938  1.00  0.00           H  
HETATM   40  H24 UNL     1      -0.389   0.107   1.692  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   16
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6    7
CONECT    7    8    9   15
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   15   30
CONECT   12   13   14   31
CONECT   13   32   33   34
CONECT   14   35   36   37
CONECT   15   16   38
CONECT   16   39   40
END

HMDB0038160
     RDKit          3D
7(14)-Isodaucen-10-one
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.0119    2.5896    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    1.2908    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.6468    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.3565   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -1.3144   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.2429    0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -1.2143   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.4889   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.2753    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.6312    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.3018   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    0.6651    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.0883    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    1.9920   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.0977   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    0.8062    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    3.2212    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    3.1199    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.3782    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    0.1429    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    0.1983   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -0.8162   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.7153   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -1.5425   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -2.4675   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -3.1628   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -2.6920    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.5015    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -2.2643    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.4640   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    0.7777    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    0.8353    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.8475    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -0.1126   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    2.0924   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    2.8574    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    2.0596   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.7681   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    1.6769    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    0.1070    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16  2  1  0
 15  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4(14)-Salvialen-1-one	HMDB
Salvial-4(14)-ene-1-one	HMDB

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.3505

Monoisotopic Molecular Weight

220.18271539

IUPAC Name

3a-methyl-7-methylidene-1-(propan-2-yl)-decahydroazulen-4-one

Traditional Name

1-isopropyl-3a-methyl-7-methylidene-hexahydro-1H-azulen-4-one

CAS Registry Number

73809-82-2

SMILES

CC(C)C1CCC2(C)C1CC(=C)CCC2=O

InChI Identifier

InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h10,12-13H,3,5-9H2,1-2,4H3

InChI Key

JBOONPKUPONSIB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038160)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038160)

Source

Endogenous

Endogenous (HMDB: HMDB0038160)

Plant

Plant (HMDB: HMDB0038160)

Animal

Animal (HMDB: HMDB0038160)

Exogenous

Food

Food (HMDB: HMDB0038160)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038160)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038160)

Cellular process

Cell signaling (HMDB: HMDB0038160)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038160)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038160)

Nutrient

Nutrient (HMDB: HMDB0038160)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038160)

Emulsifier (HMDB: HMDB0038160)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	31 - 32 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.46 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	0.012 g/L	ALOGPS
logP	3.24	ALOGPS
logP	4.26	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-7.5	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	1	ChemAxon
Refractivity	67.3 m³·mol⁻¹	ChemAxon
Polarizability	26.67 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]+	154.266	31661259
DarkChem	[M-H]-	150.263	31661259
DeepCCS	[M+H]+	153.022	30932474
DeepCCS	[M-H]-	150.664	30932474
DeepCCS	[M-2H]-	185.248	30932474
DeepCCS	[M+Na]+	160.718	30932474
AllCCS	[M+H]+	152.0	32859911
AllCCS	[M+H-H2O]+	148.2	32859911
AllCCS	[M+NH4]+	155.6	32859911
AllCCS	[M+Na]+	156.6	32859911
AllCCS	[M-H]-	159.5	32859911
AllCCS	[M+Na-2H]-	160.0	32859911
AllCCS	[M+HCOO]-	160.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7(14)-Isodaucen-10-one	CC(C)C1CCC2(C)C1CC(=C)CCC2=O	2087.2	Standard polar	33892256
7(14)-Isodaucen-10-one	CC(C)C1CCC2(C)C1CC(=C)CCC2=O	1594.3	Standard non polar	33892256
7(14)-Isodaucen-10-one	CC(C)C1CCC2(C)C1CC(=C)CCC2=O	1576.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7(14)-Isodaucen-10-one,1TMS,isomer #1	C=C1CC=C(O[Si](C)(C)C)C2(C)CCC(C(C)C)C2C1	1739.7	Semi standard non polar	33892256
7(14)-Isodaucen-10-one,1TMS,isomer #1	C=C1CC=C(O[Si](C)(C)C)C2(C)CCC(C(C)C)C2C1	1690.9	Standard non polar	33892256
7(14)-Isodaucen-10-one,1TBDMS,isomer #1	C=C1CC=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC(C(C)C)C2C1	1972.9	Semi standard non polar	33892256
7(14)-Isodaucen-10-one,1TBDMS,isomer #1	C=C1CC=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC(C(C)C)C2C1	1809.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7(14)-Isodaucen-10-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kbf-2910000000-34b3b4be49e9a92b645a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7(14)-Isodaucen-10-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7(14)-Isodaucen-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 - 7(14)-Isodaucen-10-one 10V, Positive-QTOF	splash10-00di-0290000000-8d0fd584189c036eb16c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 20V, Positive-QTOF	splash10-00di-3980000000-2d911671b08b007819b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 40V, Positive-QTOF	splash10-0l6r-9600000000-3a2f38ddc8fd67c5bca4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 10V, Negative-QTOF	splash10-014i-0090000000-f46246156155427500a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 20V, Negative-QTOF	splash10-014i-0090000000-fb95121d0c9be34bd268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 40V, Negative-QTOF	splash10-0006-9820000000-a503bccd99423a81ce5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 10V, Positive-QTOF	splash10-00di-0690000000-cbec031352d3c984e7c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 20V, Positive-QTOF	splash10-01bi-9800000000-d26f319975c36db4f3ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 40V, Positive-QTOF	splash10-004l-9400000000-5f8bac519ecfe6c38deb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 10V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 20V, Negative-QTOF	splash10-014i-0190000000-4f620b5d3a270970fd4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Isodaucen-10-one 40V, Negative-QTOF	splash10-014i-1960000000-2c98bb8bcfa1c0dac595	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017390

KNApSAcK ID

C00021428

Chemspider ID

35014524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15118057

PDB ID

Not Available

ChEBI ID

169708

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1620651

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 7(14)-Isodaucen-10-one (HMDB0038160)

MOL for HMDB0038160 (7(14)-Isodaucen-10-one)

3D MOL for HMDB0038160 (7(14)-Isodaucen-10-one)

3D SDF for HMDB0038160 (7(14)-Isodaucen-10-one)

3D-SDF for HMDB0038160 (7(14)-Isodaucen-10-one)

PDB for HMDB0038160 (7(14)-Isodaucen-10-one)

3D PDB for HMDB0038160 (7(14)-Isodaucen-10-one)

SMILES for HMDB0038160 (7(14)-Isodaucen-10-one)

INCHI for HMDB0038160 (7(14)-Isodaucen-10-one)

Structure for HMDB0038160 (7(14)-Isodaucen-10-one)

3D Structure for HMDB0038160 (7(14)-Isodaucen-10-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra