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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:26:14 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038154

Secondary Accession Numbers

HMDB38154

Metabolite Identification

Common Name

3,11,12-Trihydroxy-1(10)-spirovetiven-2-one

Description

3,11,12-Trihydroxy-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 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one.

Structure

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

HMDB0038154
     RDKit          3D
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one
 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.3473   -2.2533   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -1.1417   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -1.3328    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -0.2668    1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.5440    3.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    1.1322    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    1.6748    1.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.2609    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    1.1013   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    0.1636   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    0.4254   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.1183   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.6409    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    0.0916    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -1.3923    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.6159    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.5505   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    0.0770   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.2391    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -2.6064   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -1.9587   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -3.1061   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.3039    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    1.7192    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.9576    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    2.2601    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    0.0236   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    1.7155   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    1.4321   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.1036   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    1.5233   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -0.9414   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    0.6561   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    1.7535   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.6287    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -1.9115   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -1.8731    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    1.5659    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.6323   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.0956   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -0.2574   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    0.9536    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -0.7579    1.2483 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 13 19  1  0
 10  2  1  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
M  END


  Mrv0541 05061310152D          

 19 20  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
    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
    2.5070   -0.3020    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
    2.9195   -1.0164    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
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038154

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)C(=O)C=C(C)C11CCC(C1)C(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
DQOOWVDEQWNBKX-UHFFFAOYSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.249580520289527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.8142995113333336

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.944454843973652

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072514653635686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0715469912322124

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
73.011

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038154
     RDKit          3D
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one
 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.3473   -2.2533   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -1.1417   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -1.3328    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -0.2668    1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.5440    3.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    1.1322    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    1.6748    1.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.2609    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    1.1013   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    0.1636   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    0.4254   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.1183   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.6409    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    0.0916    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -1.3923    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.6159    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.5505   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    0.0770   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.2391    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -2.6064   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -1.9587   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -3.1061   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.3039    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    1.7192    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.9576    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    2.2601    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    0.0236   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    1.7155   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    1.4321   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.1036   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    1.5233   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -0.9414   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    0.6561   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    1.7535   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.6287    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -1.9115   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -1.8731    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    1.5659    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.6323   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.0956   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -0.2574   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    0.9536    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -0.7579    1.2483 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 13 19  1  0
 10  2  1  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  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       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.492   3.350   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.680  -0.564   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       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.151   1.199   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   14                                                            
CONECT    4    5   11                                                       
CONECT    5    4   15                                                       
CONECT    6    9   12                                                       
CONECT    7   11   15                                                       
CONECT    8   14   16                                                       
CONECT    9    1    6   15                                                  
CONECT   10    2   13   15                                                  
CONECT   11    4    7   14                                                  
CONECT   12    6   13   17                                                  
CONECT   13   10   12   18                                                  
CONECT   14    3    8   11   19                                             
CONECT   15    5    7    9   10                                             
CONECT   16    8                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0038154
HETATM    1  C1  UNL     1      -1.347  -2.253  -1.016  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.595  -1.142  -0.031  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.434  -1.333   0.983  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.675  -0.267   1.932  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.983  -0.544   3.100  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.556   1.132   1.512  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.861   1.675   1.515  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.934   1.261   0.133  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.060   1.101  -0.866  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.938   0.164  -0.138  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.347   0.425  -1.507  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.131   0.118  -1.387  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.436   0.641   0.002  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.739   0.092   0.451  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.826  -1.392   0.531  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.134   0.616   1.681  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.802   0.551  -0.554  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.057   0.077  -0.199  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.253   0.239   0.810  1.00  0.00           C  
HETATM   20  H1  UNL     1      -0.296  -2.606  -0.953  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.647  -1.959  -2.041  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.981  -3.106  -0.734  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.935  -2.304   1.086  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.978   1.719   2.252  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.514   0.958   1.252  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.481   2.260   0.027  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.312   0.024  -0.898  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.950   1.716  -0.563  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.794   1.432  -1.878  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.846  -0.104  -2.316  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.412   1.523  -1.758  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.350  -0.941  -1.480  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.705   0.656  -2.174  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.529   1.754  -0.002  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.843  -1.629   0.962  1.00  0.00           H  
HETATM   36  H17 UNL     1       2.814  -1.911  -0.448  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.109  -1.873   1.207  1.00  0.00           H  
HETATM   38  H19 UNL     1       2.884   1.566   1.789  1.00  0.00           H  
HETATM   39  H20 UNL     1       3.735   1.632  -0.653  1.00  0.00           H  
HETATM   40  H21 UNL     1       3.558   0.096  -1.536  1.00  0.00           H  
HETATM   41  H22 UNL     1       5.549  -0.257  -0.979  1.00  0.00           H  
HETATM   42  H23 UNL     1       0.018   0.954   1.637  1.00  0.00           H  
HETATM   43  H24 UNL     1       0.406  -0.758   1.248  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   10
CONECT    3    4   23
CONECT    4    5    5    6
CONECT    6    7    8   24
CONECT    7   25
CONECT    8    9   10   26
CONECT    9   27   28   29
CONECT   10   11   19
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   19   34
CONECT   14   15   16   17
CONECT   15   35   36   37
CONECT   16   38
CONECT   17   18   39   40
CONECT   18   41
CONECT   19   42   43
END

HMDB0038154
     RDKit          3D
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one
 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.3473   -2.2533   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -1.1417   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -1.3328    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -0.2668    1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.5440    3.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    1.1322    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    1.6748    1.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.2609    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    1.1013   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    0.1636   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    0.4254   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.1183   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.6409    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    0.0916    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -1.3923    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    0.6159    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.5505   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    0.0770   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.2391    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -2.6064   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -1.9587   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -3.1061   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.3039    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    1.7192    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.9576    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    2.2601    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    0.0236   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    1.7155   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940    1.4321   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.1036   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    1.5233   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -0.9414   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    0.6561   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    1.7535   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.6287    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -1.9115   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -1.8731    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    1.5659    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.6323   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.0956   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -0.2574   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    0.9536    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -0.7579    1.2483 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 13 19  1  0
 10  2  1  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₄

Average Molecular Weight

268.3487

Monoisotopic Molecular Weight

268.167459256

IUPAC Name

2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

Traditional Name

2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one

CAS Registry Number

84321-96-0

SMILES

CC1C(O)C(=O)C=C(C)C11CCC(C1)C(C)(O)CO

InChI Identifier

InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3

InChI Key

DQOOWVDEQWNBKX-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
Secondary alcohol
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038154)

Source

Endogenous

Endogenous (HMDB: HMDB0038154)

Plant

Plant (HMDB: HMDB0038154)

Animal

Animal (HMDB: HMDB0038154)

Exogenous

Food

Food (HMDB: HMDB0038154)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0038154)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038154)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038154)

Lipid metabolism pathway (HMDB: HMDB0038154)

Cellular process

Cell signaling (HMDB: HMDB0038154)

Biochemical process

Lipid transport (HMDB: HMDB0038154)

Role

Biological role

Energy source (HMDB: HMDB0038154)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038154)

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	2.92 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.81	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.01 m³·mol⁻¹	ChemAxon
Polarizability	29.25 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]+	165.007	31661259
DarkChem	[M-H]-	161.335	31661259
DeepCCS	[M-2H]-	198.55	30932474
DeepCCS	[M+Na]+	174.115	30932474
AllCCS	[M+H]+	164.0	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	167.2	32859911
AllCCS	[M+Na]+	168.1	32859911
AllCCS	[M-H]-	168.2	32859911
AllCCS	[M+Na-2H]-	168.6	32859911
AllCCS	[M+HCOO]-	169.2	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.	3.6 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3663 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1745.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	125.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	370.2 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	433.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	732.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	318.1 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	1060.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	300.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	193.3 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	107.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one	CC1C(O)C(=O)C=C(C)C11CCC(C1)C(C)(O)CO	3437.5	Standard polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one	CC1C(O)C(=O)C=C(C)C11CCC(C1)C(C)(O)CO	2130.3	Standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one	CC1C(O)C(=O)C=C(C)C11CCC(C1)C(C)(O)CO	2261.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C)C(C)C12CCC(C(C)(O)CO)C2	2378.0	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #2	CC1=CC(=O)C(O)C(C)C12CCC(C(C)(CO)O[Si](C)(C)C)C2	2361.1	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #3	CC1=CC(=O)C(O)C(C)C12CCC(C(C)(O)CO[Si](C)(C)C)C2	2363.9	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C(O)C(C)C12CCC(C(C)(O)CO)C2	2355.3	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C)C(C)C12CCC(C(C)(CO)O[Si](C)(C)C)C2	2396.0	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #2	CC1=CC(=O)C(O[Si](C)(C)C)C(C)C12CCC(C(C)(O)CO[Si](C)(C)C)C2	2387.5	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C12CCC(C(C)(O)CO)C2	2343.1	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #4	CC1=CC(=O)C(O)C(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2	2412.2	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C(O)C(C)C12CCC(C(C)(CO)O[Si](C)(C)C)C2	2392.5	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C(O)C(C)C12CCC(C(C)(O)CO[Si](C)(C)C)C2	2368.5	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,3TMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C)C(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2	2410.4	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C12CCC(C(C)(CO)O[Si](C)(C)C)C2	2416.7	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C12CCC(C(C)(O)CO[Si](C)(C)C)C2	2378.6	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C(O)C(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2	2403.8	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2	2420.7	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2	2434.4	Standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)C12CCC(C(C)(O)CO)C2	2614.4	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #2	CC1=CC(=O)C(O)C(C)C12CCC(C(C)(CO)O[Si](C)(C)C(C)(C)C)C2	2614.7	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #3	CC1=CC(=O)C(O)C(C)C12CCC(C(C)(O)CO[Si](C)(C)C(C)(C)C)C2	2618.6	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(C)C12CCC(C(C)(O)CO)C2	2639.4	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)C12CCC(C(C)(CO)O[Si](C)(C)C(C)(C)C)C2	2856.7	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #2	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)C12CCC(C(C)(O)CO[Si](C)(C)C(C)(C)C)C2	2857.1	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C12CCC(C(C)(O)CO)C2	2834.7	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #4	CC1=CC(=O)C(O)C(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	2912.7	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(C)C12CCC(C(C)(CO)O[Si](C)(C)C(C)(C)C)C2	2877.0	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(C)C12CCC(C(C)(O)CO[Si](C)(C)C(C)(C)C)C2	2856.9	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,3TBDMS,isomer #1	CC1=CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	3112.3	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C12CCC(C(C)(CO)O[Si](C)(C)C(C)(C)C)C2	3098.3	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C12CCC(C(C)(O)CO[Si](C)(C)C(C)(C)C)C2	3081.5	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	3112.7	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,4TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	3304.8	Semi standard non polar	33892256
3,11,12-Trihydroxy-1(10)-spirovetiven-2-one,4TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2	3187.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3960000000-7a12f5b2af565c6b97e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-3253900000-277f98cf947825675b3c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,11,12-Trihydroxy-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 - 3,11,12-Trihydroxy-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 - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 10V, Positive-QTOF	splash10-014i-0290000000-39e27c07b1b221218caf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 20V, Positive-QTOF	splash10-0uym-1960000000-7cc18d0155c6bc074572	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 40V, Positive-QTOF	splash10-0gb9-9710000000-9104400966eeec3da043	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 10V, Negative-QTOF	splash10-014i-0090000000-0b5765b1303e4826cfcc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 20V, Negative-QTOF	splash10-014u-0490000000-2271136e603b64bd6207	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 40V, Negative-QTOF	splash10-00rf-5960000000-073b6df9cb3c06e2a42b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 10V, Negative-QTOF	splash10-014i-0090000000-57af02f7159965cfc047	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 20V, Negative-QTOF	splash10-014i-0090000000-255cc82b730431ad44ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 40V, Negative-QTOF	splash10-014i-1890000000-c2f1c7b279c622abfbc7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 10V, Positive-QTOF	splash10-0uxr-0490000000-e3d798f1993416350a3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 20V, Positive-QTOF	splash10-0zgs-4930000000-9b5cda90280f020e163f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one 40V, Positive-QTOF	splash10-000x-9700000000-e0de8f782c3752dfad60	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017382

KNApSAcK ID

Not Available

Chemspider ID

470200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

539964

PDB ID

Not Available

ChEBI ID

168108

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 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one (HMDB0038154)

MOL for HMDB0038154 (3,11,12-Trihydroxy-1(10)-spirovetiven-2-one)

3D MOL for HMDB0038154 (3,11,12-Trihydroxy-1(10)-spirovetiven-2-one)

3D SDF for HMDB0038154 (3,11,12-Trihydroxy-1(10)-spirovetiven-2-one)

3D-SDF for HMDB0038154 (3,11,12-Trihydroxy-1(10)-spirovetiven-2-one)

PDB for HMDB0038154 (3,11,12-Trihydroxy-1(10)-spirovetiven-2-one)

3D PDB for HMDB0038154 (3,11,12-Trihydroxy-1(10)-spirovetiven-2-one)

SMILES for HMDB0038154 (3,11,12-Trihydroxy-1(10)-spirovetiven-2-one)

INCHI for HMDB0038154 (3,11,12-Trihydroxy-1(10)-spirovetiven-2-one)

Structure for HMDB0038154 (3,11,12-Trihydroxy-1(10)-spirovetiven-2-one)

3D Structure for HMDB0038154 (3,11,12-Trihydroxy-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

NMR Spectra