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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:02 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033149

Secondary Accession Numbers

HMDB33149

Metabolite Identification

Common Name

(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one

Description

(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-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 (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one.

Structure

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

HMDB0033149
     RDKit          3D
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.2306    2.3710    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    1.2423    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.3016    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    0.2044   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    0.3574   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.1692   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.1688    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -2.4526    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0639    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.2384   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.7282   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.6398    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -0.1289    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -1.5236   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -0.0734    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.6584   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    1.9838   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.0571    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    2.0089    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.1401    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    2.8882    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    2.1391    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -1.7034    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.6987   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -1.1983    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -3.2368    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.8330    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -2.4452   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    1.0165   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -0.6565   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.7731   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.1160   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.6527    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -2.2206    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.7871   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -1.6755   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.6003    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    0.6687   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.2000   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    1.9970    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.3526    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.1134    1.0914 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
  4  6  1  0
  6  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
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 12 18  1  0
  9  2  1  0
 18  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
M  END


  Mrv0541 05061307002D          

 18 19  0  0  0  0            999 V2000
    1.2695    1.8414    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
   -0.1825    1.9774    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
   -1.3349    1.7948    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
    1.6820   -0.3020    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
    2.9195    0.4125    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
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    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
   -1.1524    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033149

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
FWLWCLDHPUPCHO-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38116160295177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6074117019999996

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.380421067342184

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.871938151544466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0715469852006088

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
71.59579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033149
     RDKit          3D
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.2306    2.3710    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    1.2423    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.3016    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    0.2044   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    0.3574   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.1692   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.1688    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -2.4526    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0639    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.2384   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.7282   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.6398    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -0.1289    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -1.5236   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -0.0734    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.6584   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    1.9838   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.0571    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    2.0089    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.1401    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    2.8882    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    2.1391    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -1.7034    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.6987   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -1.1983    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -3.2368    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.8330    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -2.4452   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    1.0165   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -0.6565   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.7731   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.1160   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.6527    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -2.2206    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.7871   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -1.6755   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.6003    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    0.6687   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.2000   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    1.9970    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.3526    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.1134    1.0914 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
  4  6  1  0
  6  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
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 12 18  1  0
  9  2  1  0
 18  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 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       2.370   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.341   3.691   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      -2.492   3.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.140  -0.564   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       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.246   2.445   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      -3.899   2.724   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
HETATM   18  O   UNK     0      -2.151   1.199   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   14                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6   10   13                                                       
CONECT    7   11   13                                                       
CONECT    8   12   15                                                       
CONECT    9   14   16                                                       
CONECT   10    1    6   15                                                  
CONECT   11    2    7   15                                                  
CONECT   12    4    8   14                                                  
CONECT   13    6    7   17                                                  
CONECT   14    3    9   12   18                                             
CONECT   15    5    8   10   11                                             
CONECT   16    9                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0033149
HETATM    1  C1  UNL     1      -1.231   2.371   1.484  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.840   1.242   0.739  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.116   1.302   0.449  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.723   0.204  -0.278  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.674   0.357  -1.086  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.208  -1.169  -0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.857  -1.169   0.606  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.175  -2.453   0.224  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.061   0.064   0.312  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.719   0.238  -1.137  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.697   0.728  -1.227  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.296   0.640   0.137  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.611  -0.129   0.089  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.453  -1.524  -0.414  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.141  -0.073   1.378  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.552   0.658  -0.801  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.657   1.984  -0.390  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.274  -0.057   1.003  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.856   2.009   2.461  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.990   3.140   1.717  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.450   2.888   0.890  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.746   2.139   0.727  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.945  -1.703   0.565  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.182  -1.699  -1.042  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.035  -1.198   1.701  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.988  -3.237   0.176  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.483  -2.833   1.007  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.721  -2.445  -0.775  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.377   1.016  -1.609  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.815  -0.656  -1.748  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.758   1.773  -1.622  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.292   0.116  -1.962  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.576   1.653   0.553  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.509  -2.221   0.472  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.375  -1.787  -1.013  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.540  -1.675  -1.003  1.00  0.00           H  
HETATM   37  H19 UNL     1       2.645  -0.600   2.028  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.250   0.669  -1.855  1.00  0.00           H  
HETATM   39  H21 UNL     1       4.577   0.200  -0.780  1.00  0.00           H  
HETATM   40  H22 UNL     1       4.136   1.997   0.489  1.00  0.00           H  
HETATM   41  H23 UNL     1       0.249   0.353   2.033  1.00  0.00           H  
HETATM   42  H24 UNL     1       0.605  -1.113   1.091  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    9
CONECT    3    4   22
CONECT    4    5    5    6
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27   28
CONECT    9   10   18
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   18   33
CONECT   13   14   15   16
CONECT   14   34   35   36
CONECT   15   37
CONECT   16   17   38   39
CONECT   17   40
CONECT   18   41   42
END

HMDB0033149
     RDKit          3D
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.2306    2.3710    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    1.2423    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    1.3016    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    0.2044   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    0.3574   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.1692   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.1688    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -2.4526    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0639    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.2384   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.7282   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.6398    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -0.1289    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -1.5236   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -0.0734    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.6584   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    1.9838   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.0571    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    2.0089    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.1401    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    2.8882    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    2.1391    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -1.7034    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.6987   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -1.1983    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -3.2368    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.8330    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -2.4452   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    1.0165   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -0.6565   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.7731   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.1160   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.6527    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -2.2206    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.7871   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -1.6755   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.6003    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    0.6687   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.2000   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    1.9970    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.3526    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.1134    1.0914 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
  4  6  1  0
  6  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
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 12 18  1  0
  9  2  1  0
 18  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₃

Average Molecular Weight

252.3493

Monoisotopic Molecular Weight

252.172544634

IUPAC Name

2-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

Traditional Name

2-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3

InChI Key

FWLWCLDHPUPCHO-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

Spirovetivane-type sesquiterpenoid
Sesquiterpenoid
Cyclohexenone
Tertiary alcohol
Cyclic ketone
Ketone
1,2-diol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0033149)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

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	0.48 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.61	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.6 m³·mol⁻¹	ChemAxon
Polarizability	28.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	162.22	31661259
DarkChem	[M-H]-	157.542	31661259
DeepCCS	[M-2H]-	194.506	30932474
DeepCCS	[M+Na]+	170.072	30932474
AllCCS	[M+H]+	160.3	32859911
AllCCS	[M+H-H2O]+	156.7	32859911
AllCCS	[M+NH4]+	163.6	32859911
AllCCS	[M+Na]+	164.5	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	166.3	32859911
AllCCS	[M+HCOO]-	167.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.51 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7721 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1889.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	422.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	471.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	848.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	343.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1067.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	276.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	50.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one	CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO	3164.3	Standard polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one	CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO	2012.6	Standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one	CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO	2219.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)O[Si](C)(C)C)C2	2231.7	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(O)CO[Si](C)(C)C)C2	2233.2	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)CO)C2	2252.0	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2	2304.9	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)O[Si](C)(C)C)C2	2253.8	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)CO[Si](C)(C)C)C2	2247.2	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2	2275.0	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2	2346.1	Standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO)O[Si](C)(C)C(C)(C)C)C2	2479.5	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #2	CC1=CC(=O)CC(C)C12CCC(C(C)(O)CO[Si](C)(C)C(C)(C)C)C2	2490.4	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)CO)C2	2493.7	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #1	CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	2790.1	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)O[Si](C)(C)C(C)(C)C)C2	2717.9	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)CO[Si](C)(C)C(C)(C)C)C2	2705.2	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	2951.8	Semi standard non polar	33892256
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	3020.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-4940000000-4fe6bb3955260db9334a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one GC-MS (2 TMS) - 70eV, Positive	splash10-00ai-6449000000-d7711265cb087fd26551	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-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 - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 10V, Positive-QTOF	splash10-0udi-0190000000-2fc3e33788340f05852c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 20V, Positive-QTOF	splash10-0fvr-1970000000-027fe00597dbc700b51d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 40V, Positive-QTOF	splash10-0uxu-9820000000-1afcd0e84e0bd03531a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 10V, Negative-QTOF	splash10-0udi-0090000000-5eb60ae4a5bb5fc85ef3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 20V, Negative-QTOF	splash10-0ufr-0490000000-6281fd60c75228b870c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 40V, Negative-QTOF	splash10-05di-7960000000-4ca08993946eab76e207	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 10V, Negative-QTOF	splash10-0udi-0090000000-599b159cb8681fe71dc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 20V, Negative-QTOF	splash10-0udi-0190000000-8ea6d832fadb942e7d62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 40V, Negative-QTOF	splash10-0002-0890000000-9d2abff15b969bc894e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 10V, Positive-QTOF	splash10-0uy0-0390000000-f7c3019b152f835c2765	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 20V, Positive-QTOF	splash10-000j-6920000000-5f7c807de6a2592566d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 40V, Positive-QTOF	splash10-05fv-5900000000-18b13431e63100de806c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB011262

KNApSAcK ID

Not Available

Chemspider ID

35013552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73810597

PDB ID

Not Available

ChEBI ID

174335

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 (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one (HMDB0033149)

MOL for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

3D MOL for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

3D SDF for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

3D-SDF for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

PDB for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

3D PDB for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

SMILES for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

INCHI for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

Structure for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

3D Structure for HMDB0033149 ((4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra