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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:53:26 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034956

Secondary Accession Numbers

HMDB34956

Metabolite Identification

Common Name

Oxysolavetivone

Description

Oxysolavetivone 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 Oxysolavetivone.

Structure

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

HMDB0034956
     RDKit          3D
Oxysolavetivone
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.4299    1.6566   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.8014   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -0.4422    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    1.0360   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    1.1215    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.3646    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.1975    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.0424   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    0.5337   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.7464    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.7894    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.0525   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -1.1349   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.2849   -3.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.1457   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.6589    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -2.4923    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    2.5760   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.4509   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.2067   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.1907    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.8447    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    2.0368   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    0.6565    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    2.1704    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -0.4121    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.0955    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.9847   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.3494   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.5420    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    2.1517   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    3.6255    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.5533   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.4478   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -3.0423   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -1.6773    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -2.0789    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -3.5230    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -2.5030    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8  4  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END


  Mrv0541 05061308092D          

 17 18  0  0  0  0            999 V2000
   -1.4211    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.8414    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
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    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
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034956

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)C=C(CO)C11CCC(C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3

> <INCHI_KEY>
JPVDGXUSNAEUIC-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.005605237177804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.419065656000001

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.095688792627048

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7569457221049296

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
69.8452

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034956
     RDKit          3D
Oxysolavetivone
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.4299    1.6566   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.8014   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -0.4422    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    1.0360   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    1.1215    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.3646    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.1975    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.0424   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    0.5337   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.7464    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.7894    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.0525   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -1.1349   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.2849   -3.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.1457   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.6589    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -2.4923    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    2.5760   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.4509   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.2067   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.1907    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.8447    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    2.0368   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    0.6565    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    2.1704    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -0.4121    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.0955    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.9847   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.3494   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.5420    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    2.1517   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    3.6255    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.5533   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.4478   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -3.0423   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -1.6773    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -2.0789    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -3.5230    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -2.5030    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8  4  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  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      -2.653   1.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.830  -1.897   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.990   0.770   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6   11   14                                                       
CONECT    7   13   14                                                       
CONECT    8   12   15                                                       
CONECT    9   13   16                                                       
CONECT   10    1    2   12                                                  
CONECT   11    3    6   15                                                  
CONECT   12    4    8   10                                                  
CONECT   13    7    9   15                                                  
CONECT   14    6    7   17                                                  
CONECT   15    5    8   11   13                                             
CONECT   16    9                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0034956
HETATM    1  C1  UNL     1       3.430   1.657  -1.118  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.686   0.801  -0.438  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.320  -0.442   0.069  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.246   1.036  -0.162  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.948   1.122   1.297  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.353   0.365   1.536  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.796  -0.198   0.237  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.360  -0.042  -0.737  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.997   0.534  -0.232  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.545   1.746   0.440  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.627   2.789   0.479  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.590   0.053  -1.315  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.023  -1.135  -1.944  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.125  -1.285  -3.167  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.332  -2.146  -1.100  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.208  -1.659   0.327  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.235  -2.492   1.095  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.020   2.576  -1.510  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.474   1.451  -1.299  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.412  -1.207  -0.758  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.391  -0.191   0.318  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.832  -0.845   0.957  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.983   2.037  -0.609  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.790   0.657   1.862  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.895   2.170   1.653  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.184  -0.412   2.312  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.056   1.096   1.982  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.899  -0.985  -0.911  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.063   0.349  -1.685  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.957   1.542   1.446  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.420   2.152  -0.137  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.135   3.626   0.661  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.471   0.553  -1.696  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.386  -2.448  -1.541  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.999  -3.042  -1.080  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.200  -1.677   0.820  1.00  0.00           H  
HETATM   37  H20 UNL     1       0.780  -2.079   1.104  1.00  0.00           H  
HETATM   38  H21 UNL     1      -0.185  -3.523   0.680  1.00  0.00           H  
HETATM   39  H22 UNL     1      -0.577  -2.503   2.163  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3    4
CONECT    3   20   21   22
CONECT    4    5    8   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    9   16
CONECT    8   28   29
CONECT    9   10   12   12
CONECT   10   11   30   31
CONECT   11   32
CONECT   12   13   33
CONECT   13   14   14   15
CONECT   15   16   34   35
CONECT   16   17   36
CONECT   17   37   38   39
END

HMDB0034956
     RDKit          3D
Oxysolavetivone
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.4299    1.6566   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.8014   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -0.4422    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    1.0360   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    1.1215    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.3646    1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.1975    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.0424   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    0.5337   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.7464    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.7894    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.0525   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -1.1349   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.2849   -3.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.1457   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.6589    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -2.4923    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    2.5760   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.4509   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.2067   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.1907    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -0.8447    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    2.0368   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    0.6565    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    2.1704    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -0.4121    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.0955    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.9847   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.3494   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.5420    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    2.1517   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    3.6255    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.5533   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.4478   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989   -3.0423   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -1.6773    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -2.0789    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -3.5230    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -2.5030    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8  4  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Hydroxy-1(10),11-spirovetivadien-2-one	HMDB
15-Hydroxysolavetivone	HMDB

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

6-(hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one

Traditional Name

6-(hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one

CAS Registry Number

103573-06-4

SMILES

CC1CC(=O)C=C(CO)C11CCC(C1)C(C)=C

InChI Identifier

InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3

InChI Key

JPVDGXUSNAEUIC-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

Sesquiterpenoid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-4741 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034956)
Cell membrane (HMDB: HMDB0034956)

Cellular substructure

Extracellular (HMDB: HMDB0034956)
Membrane (HMDB: HMDB0034956)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034956)

Source

Endogenous

Endogenous (HMDB: HMDB0034956)

Plant

Plant (HMDB: HMDB0034956)

Animal

Animal (HMDB: HMDB0034956)

Exogenous

Food

Food (HMDB: HMDB0034956)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034956)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034956)

Cellular process

Cell signaling (HMDB: HMDB0034956)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034956)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034956)

Nutrient

Nutrient (HMDB: HMDB0034956)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034956)

Emulsifier (HMDB: HMDB0034956)

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	0.19 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.42	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.85 m³·mol⁻¹	ChemAxon
Polarizability	27.01 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]+	156.406	31661259
DarkChem	[M-H]-	155.884	31661259
DeepCCS	[M-2H]-	191.487	30932474
DeepCCS	[M+Na]+	167.052	30932474
AllCCS	[M+H]+	155.4	32859911
AllCCS	[M+H-H2O]+	151.7	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	161.6	32859911
AllCCS	[M+Na-2H]-	162.0	32859911
AllCCS	[M+HCOO]-	162.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxysolavetivone	CC1CC(=O)C=C(CO)C11CCC(C1)C(C)=C	3074.9	Standard polar	33892256
Oxysolavetivone	CC1CC(=O)C=C(CO)C11CCC(C1)C(C)=C	1940.0	Standard non polar	33892256
Oxysolavetivone	CC1CC(=O)C=C(CO)C11CCC(C1)C(C)=C	2075.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxysolavetivone,1TMS,isomer #1	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C)=CC(=O)CC2C	2084.3	Semi standard non polar	33892256
Oxysolavetivone,1TMS,isomer #2	C=C(C)C1CCC2(C1)C(CO)=CC(O[Si](C)(C)C)=CC2C	2049.5	Semi standard non polar	33892256
Oxysolavetivone,2TMS,isomer #1	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=CC2C	2075.8	Semi standard non polar	33892256
Oxysolavetivone,2TMS,isomer #1	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=CC2C	2020.8	Standard non polar	33892256
Oxysolavetivone,1TBDMS,isomer #1	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C(C)(C)C)=CC(=O)CC2C	2337.3	Semi standard non polar	33892256
Oxysolavetivone,1TBDMS,isomer #2	C=C(C)C1CCC2(C1)C(CO)=CC(O[Si](C)(C)C(C)(C)C)=CC2C	2290.5	Semi standard non polar	33892256
Oxysolavetivone,2TBDMS,isomer #1	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=CC2C	2547.1	Semi standard non polar	33892256
Oxysolavetivone,2TBDMS,isomer #1	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=CC2C	2440.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxysolavetivone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-3940000000-8b23fe66f35073116f12	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxysolavetivone GC-MS (1 TMS) - 70eV, Positive	splash10-006x-6190000000-83945187d9afe9024d74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxysolavetivone 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 - Oxysolavetivone 10V, Positive-QTOF	splash10-014r-0290000000-6ccd24c86c985f6afd7d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 20V, Positive-QTOF	splash10-014i-0950000000-2393463513666d688754	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 40V, Positive-QTOF	splash10-0le9-9800000000-d9db406a738fa1e69eab	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 10V, Negative-QTOF	splash10-001i-0090000000-7938252138cf07ad164d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 20V, Negative-QTOF	splash10-0f89-0090000000-a1c2e67a33842c460c49	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 40V, Negative-QTOF	splash10-0uy0-3960000000-d71187db2eeababcaaef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 10V, Positive-QTOF	splash10-00p0-0960000000-7b8405fcfc2a9365b08b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 20V, Positive-QTOF	splash10-05xr-1920000000-4e4cfe35ec17d6fe5f90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 40V, Positive-QTOF	splash10-014m-5900000000-530cfcbd36a926c91295	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 10V, Negative-QTOF	splash10-001i-0090000000-04d95e761e25d1886854	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 20V, Negative-QTOF	splash10-0udi-0090000000-f856cc2792ce9200fd0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxysolavetivone 40V, Negative-QTOF	splash10-0f8a-0890000000-eb7e892b32de2992c4c1	2021-09-24	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

FDB013550

KNApSAcK ID

C00049948

Chemspider ID

24784683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74427721

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 Oxysolavetivone (HMDB0034956)

MOL for HMDB0034956 (Oxysolavetivone)

3D MOL for HMDB0034956 (Oxysolavetivone)

3D SDF for HMDB0034956 (Oxysolavetivone)

3D-SDF for HMDB0034956 (Oxysolavetivone)

PDB for HMDB0034956 (Oxysolavetivone)

3D PDB for HMDB0034956 (Oxysolavetivone)

SMILES for HMDB0034956 (Oxysolavetivone)

INCHI for HMDB0034956 (Oxysolavetivone)

Structure for HMDB0034956 (Oxysolavetivone)

3D Structure for HMDB0034956 (Oxysolavetivone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra