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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:49 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030107

Secondary Accession Numbers

HMDB30107

Metabolite Identification

Common Name

3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione

Description

3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. Based on a literature review very few articles have been published on 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione.

Structure

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

HMDB0030107
     RDKit          3D
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclope...
 46 46  0  0  0  0  0  0  0  0999 V2000
    5.9266    1.0476    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    0.0459   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -1.0903   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -0.5028   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.5362   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    1.7248   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.2187    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    1.0679    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.4346    0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    0.3381    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.7877    2.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.4116    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.0533   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.9169    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    0.9445   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    1.7261   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -0.4325   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -0.3938   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -1.1197    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -1.2147   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -1.0972    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -2.0849    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.1441    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.1764    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    2.0640   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230    0.9324    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    0.9781    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    0.5057   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275   -0.8539   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912   -1.1610   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -2.0284   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -1.0136    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.2325   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    3.1043    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    0.0550    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.3013    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    1.9387    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    1.4675    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    1.2598   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822    0.3386   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -1.4364   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6223   -0.2014   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -1.5812    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -1.9298    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -0.4094    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -2.0953   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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 19 45  1  0
 20 46  1  0
M  END

  Mrv0541 05061305002D          

 24 24  0  0  0  0            999 V2000
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    4.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
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  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
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 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
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 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
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 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030107

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-7(2)5-8(17)11-12(20)14(22)16(24,13(11)21)10(19)6-9(18)15(3,4)23/h7,9,18,21,23-24H,5-6H2,1-4H3

> <INCHI_KEY>
VLAQNGQRJDXOQS-UHFFFAOYSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.3411

> <EXACT_MASS>
342.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.62157428656373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,4-dihydroxy-4-methylpentanoyl)-4,5-dihydroxy-3-(3-methylbutanoyl)cyclopent-3-ene-1,2-dione

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.7491722695628816

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.367797009950882

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2513823795847152

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0963925242707893

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
83.28879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,4-dihydroxy-4-methylpentanoyl)-4,5-dihydroxy-3-(3-methylbutanoyl)cyclopent-3-ene-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030107
     RDKit          3D
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclope...
 46 46  0  0  0  0  0  0  0  0999 V2000
    5.9266    1.0476    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    0.0459   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -1.0903   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -0.5028   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.5362   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    1.7248   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.2187    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    1.0679    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.4346    0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    0.3381    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.7877    2.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.4116    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.0533   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.9169    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    0.9445   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    1.7261   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -0.4325   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -0.3938   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -1.1197    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -1.2147   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -1.0972    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -2.0849    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.1441    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.1764    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    2.0640   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230    0.9324    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    0.9781    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    0.5057   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275   -0.8539   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912   -1.1610   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -2.0284   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -1.0136    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.2325   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    3.1043    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6569    1.9387    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    1.4675    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    1.2598   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1242   -1.4364   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6223   -0.2014   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -1.5812    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -1.9298    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -0.4094    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -2.0953   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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 11 35  1  0
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 18 40  1  0
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 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  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      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.426  -4.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.693   8.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.704   6.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.614   4.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.645   5.834   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.169   7.298   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.151   5.513   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.597   2.904   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.634   7.774   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.029   3.224   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    1    2    5                                                  
CONECT    8    5   11   17                                                  
CONECT    9    6   15   18                                                  
CONECT   10    6   16   19                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11   14   20                                                  
CONECT   13   11   16   21                                                  
CONECT   14   12   16   22                                                  
CONECT   15    3    4    9   23                                             
CONECT   16   10   13   14   24                                             
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0030107
HETATM    1  C1  UNL     1       5.927   1.048   0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.378   0.046  -0.963  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.374  -1.090  -1.091  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.091  -0.503  -0.442  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.064   0.536  -0.237  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.335   1.725  -0.499  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.715   0.219   0.272  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.730   1.068   0.490  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.768   2.435   0.284  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.442   0.338   0.997  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.794   0.788   2.289  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.602   0.412   0.068  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.430   0.053  -1.076  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.878   0.917   0.612  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.015   0.945  -0.360  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.781   1.726  -1.465  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.519  -0.432  -0.631  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.919  -0.394  -1.247  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.694  -1.120   0.724  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.681  -1.215  -1.399  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.061  -1.097   1.067  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.717  -2.085   1.430  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.317  -1.144   0.601  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.008  -2.176   0.509  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.709   2.064  -0.396  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.023   0.932   0.144  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.455   0.978   1.021  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.222   0.506  -1.954  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.027  -0.854  -1.957  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.991  -1.161  -0.170  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.818  -2.028  -1.296  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.288  -1.014   0.524  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.694  -1.233  -1.200  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.702   3.104   1.039  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.653   0.055   2.940  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.102   0.301   1.515  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.657   1.939   1.031  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.866   1.468   0.191  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.830   1.260  -2.327  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.982   0.339  -2.058  1.00  0.00           H  
HETATM   41  H17 UNL     1      -6.124  -1.436  -1.589  1.00  0.00           H  
HETATM   42  H18 UNL     1      -6.622  -0.201  -0.412  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.725  -1.581   1.034  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.446  -1.930   0.666  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.019  -0.409   1.506  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.076  -2.095  -1.520  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29   30   31
CONECT    4    5   32   33
CONECT    5    6    6    7
CONECT    7    8    8   23
CONECT    8    9   10
CONECT    9   34
CONECT   10   11   12   21
CONECT   11   35
CONECT   12   13   13   14
CONECT   14   15   36   37
CONECT   15   16   17   38
CONECT   16   39
CONECT   17   18   19   20
CONECT   18   40   41   42
CONECT   19   43   44   45
CONECT   20   46
CONECT   21   22   22   23
CONECT   23   24   24
END

HMDB0030107
     RDKit          3D
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclope...
 46 46  0  0  0  0  0  0  0  0999 V2000
    5.9266    1.0476    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    0.0459   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -1.0903   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -0.5028   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.5362   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    1.7248   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.2187    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    1.0679    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.4346    0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    0.3381    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.7877    2.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.4116    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.0533   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.9169    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    0.9445   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    1.7261   -1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -0.4325   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -0.3938   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -1.1197    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -1.2147   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -1.0972    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -2.0849    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -1.1441    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.1764    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    2.0640   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230    0.9324    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    0.9781    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    0.5057   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275   -0.8539   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912   -1.1610   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -2.0284   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -1.0136    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.2325   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    3.1043    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    0.0550    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.3013    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    1.9387    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    1.4675    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    1.2598   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822    0.3386   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -1.4364   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6223   -0.2014   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -1.5812    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -1.9298    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -0.4094    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -2.0953   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  9 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₈

Average Molecular Weight

342.3411

Monoisotopic Molecular Weight

342.13146768

IUPAC Name

5-(3,4-dihydroxy-4-methylpentanoyl)-4,5-dihydroxy-3-(3-methylbutanoyl)cyclopent-3-ene-1,2-dione

Traditional Name

5-(3,4-dihydroxy-4-methylpentanoyl)-4,5-dihydroxy-3-(3-methylbutanoyl)cyclopent-3-ene-1,2-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H22O8/c1-7(2)5-8(17)11-12(20)14(22)16(24,13(11)21)10(19)6-9(18)15(3,4)23/h7,9,18,21,23-24H,5-6H2,1-4H3

InChI Key

VLAQNGQRJDXOQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Acyloin
Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Enol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030107)
Cytoplasm (HMDB: HMDB0030107)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030107)

Source

Endogenous

Endogenous (HMDB: HMDB0030107)

Exogenous

Food

Food (HMDB: HMDB0030107)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030107)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 - 87 °C	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	0.69 g/L	ALOGPS
logP	0	ALOGPS
logP	-0.75	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	83.29 m³·mol⁻¹	ChemAxon
Polarizability	33.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	196.182	30932474
DeepCCS	[M-H]-	193.674	30932474
DeepCCS	[M-2H]-	228.121	30932474
DeepCCS	[M+Na]+	204.285	30932474
AllCCS	[M+H]+	178.0	32859911
AllCCS	[M+H-H2O]+	175.1	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	181.9	32859911
AllCCS	[M+Na-2H]-	182.5	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	3792.2	Standard polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2184.9	Standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2291.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2332.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TMS,isomer #2	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2376.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TMS,isomer #3	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O)C(=O)C1=O	2351.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TMS,isomer #4	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2398.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TMS,isomer #5	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2452.9	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TMS,isomer #6	CC(C)CC(=O)C1=C(O)C(O)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2384.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2437.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #10	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2441.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #11	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O)C(=O)C1=O	2489.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #12	CC(C)CC(=O)C1=C(O)C(O)(C(=CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2428.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #13	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2552.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #14	CC(C)CC(=O)C1=C(O)C(O)(C(=CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2462.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #15	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2494.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O)C(=O)C1=O	2409.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #3	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2448.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #4	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2440.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2405.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #6	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O)C(=O)C1=O	2467.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #7	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2515.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #8	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2489.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TMS,isomer #9	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2439.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O)C(=O)C1=O	2513.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #10	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2483.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #11	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2551.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #12	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O)C(=O)C1=O	2546.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #13	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2494.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #14	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2611.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #15	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2540.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #16	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2518.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #17	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2567.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #18	CC(C)CC(=O)C1=C(O)C(O)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2484.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #19	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2521.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2563.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #20	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2570.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #3	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2483.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #4	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2476.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2495.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #6	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O)C(=O)C1=O	2491.9	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #7	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2469.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #8	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2538.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TMS,isomer #9	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2504.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2591.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #10	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2564.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #11	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2620.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #12	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2559.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #13	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2553.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #14	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2606.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #15	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2585.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #2	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O)C(=O)C1=O	2533.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #3	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2532.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #4	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2582.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2573.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #6	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2519.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #7	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2567.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #8	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2538.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TMS,isomer #9	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2532.9	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #1	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2609.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #1	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C(=O)C1=O	2737.6	Standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2617.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2684.9	Standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #3	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2563.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #3	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C)C(=O)C1=O	2700.3	Standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #4	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2607.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #4	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2742.0	Standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #5	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2601.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #5	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2683.6	Standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #6	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2631.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,5TMS,isomer #6	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2687.7	Standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,6TMS,isomer #1	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2645.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,6TMS,isomer #1	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)C1=O	2768.0	Standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TBDMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2562.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TBDMS,isomer #2	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2580.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TBDMS,isomer #3	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C1=O	2575.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TBDMS,isomer #4	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2605.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TBDMS,isomer #5	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2641.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,1TBDMS,isomer #6	CC(C)CC(=O)C1=C(O)C(O)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2570.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2867.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #10	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2852.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #11	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C1=O	2907.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #12	CC(C)CC(=O)C1=C(O)C(O)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2843.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #13	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2946.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #14	CC(C)CC(=O)C1=C(O)C(O)(C(=CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2872.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #15	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2877.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C1=O	2864.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #3	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2900.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #4	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2862.9	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2822.9	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #6	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C1=O	2886.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #7	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2919.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #8	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	2889.9	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,2TBDMS,isomer #9	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	2841.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C1=O	3136.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #10	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3105.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #11	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3162.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #12	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C1=O	3166.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #13	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3122.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #14	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3211.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #15	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3159.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #16	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3100.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #17	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3189.9	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #18	CC(C)CC(=O)C1=C(O)C(O)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3122.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #19	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3143.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3182.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #20	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3180.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #3	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O	3111.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #4	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3087.4	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3133.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #6	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C1=O	3131.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #7	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3117.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #8	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3177.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,3TBDMS,isomer #9	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3147.2	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3399.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #10	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3398.8	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #11	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3432.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #12	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3379.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #13	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3361.7	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #14	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3395.6	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #15	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3409.0	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #2	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C(=O)C1=O	3360.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #3	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3347.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #4	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3406.1	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3379.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #6	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CC(O)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3305.9	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #7	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3396.3	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #8	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3381.5	Semi standard non polar	33892256
3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione,4TBDMS,isomer #9	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C)C(=O)C1=O	3366.3	Semi 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-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9322000000-3cad830957449a09c76b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione GC-MS (4 TMS) - 70eV, Positive	splash10-0159-7532049000-3c764d99dc5afc73e960	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 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-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 10V, Positive-QTOF	splash10-0573-1079000000-8eee1ad9bb4a5b9b9d29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 20V, Positive-QTOF	splash10-052r-6592000000-5883987aa31755a7a79d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 40V, Positive-QTOF	splash10-0a4s-9730000000-6ff014c66705b1a9bd08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 10V, Negative-QTOF	splash10-0gvo-1295000000-eab45379140196c15a18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 20V, Negative-QTOF	splash10-0il9-9861000000-52e7d5891f7475cd8ce9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 40V, Negative-QTOF	splash10-052r-9440000000-5e24abee45b25891c5ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 10V, Positive-QTOF	splash10-002f-1019000000-eb0c463846ea48b4f9ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 20V, Positive-QTOF	splash10-014l-9800000000-b02dcb1ddbe4cc891716	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 40V, Positive-QTOF	splash10-0006-9400000000-896cc3878d33abc68442	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 10V, Negative-QTOF	splash10-0006-0229000000-a52b176dec192f51995c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 20V, Negative-QTOF	splash10-0m06-2951000000-70da3ecb2384ee767d58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione 40V, Negative-QTOF	splash10-00xu-9410000000-e690461647f40bf8787b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB001906

KNApSAcK ID

Not Available

Chemspider ID

35013132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione (HMDB0030107)

MOL for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

3D MOL for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

3D SDF for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

3D-SDF for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

PDB for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

3D PDB for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

SMILES for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

INCHI for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

Structure for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

3D Structure for HMDB0030107 (3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra