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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:38 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030082

Secondary Accession Numbers

HMDB30082

Metabolite Identification

Common Name

5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one

Description

5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group. Based on a literature review very few articles have been published on 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one.

Structure

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

  Mrv0541 05061305002D          

 29 30  0  0  0  0            999 V2000
    1.1889   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -3.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -1.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -2.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    0.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0030082
     RDKit          3D
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy...
 61 62  0  0  0  0  0  0  0  0999 V2000
    5.4921   -0.9783   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -2.0444   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -3.3817   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -1.9996    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.6956    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    0.2248    2.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -0.4592    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -1.3174    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -2.6580    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -0.6916    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.9316   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -1.1083    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.8070    2.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -1.8565    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -2.4223    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -3.1496    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -1.8818   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -1.8412   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -0.9215   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.8060    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.4132   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    2.8782   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    3.3794   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    3.7450    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    5.1803   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    3.6415   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    3.4985    1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    0.8193    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    1.7663    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -1.0182   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -1.1282    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    0.0497    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -1.9245   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610   -3.8196   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -4.1370    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -3.3098    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -2.1345    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -2.8715    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -3.4235    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -1.0609   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -2.7377    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -1.2329    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -2.9330   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.8678   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -2.6501   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990   -1.9363   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.0727   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -0.7083    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.3080   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    1.3105    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.9183   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    1.2709   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    3.0599   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    3.2854   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    5.1851    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    5.3513   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    5.9085    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    3.7523   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    4.4271   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    2.6497   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    3.7534    1.7482 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
 16 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 20 28  1  0
 28 29  2  0
 28  7  1  0
 17 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
M  END

  Mrv0541 05061305002D          

 29 30  0  0  0  0            999 V2000
    1.1889   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -3.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -1.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -2.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    0.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030082

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)C1=C(O)C(O)(C(CC(O)C(C)(C)O)C1=O)C(=O)CC1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O8/c1-10(2)7-12(22)16-17(25)11(8-13(23)19(3,4)27)21(28,18(16)26)14(24)9-15-20(5,6)29-15/h10-11,13,15,23,26-28H,7-9H2,1-6H3

> <INCHI_KEY>
ZBRPCUWVJNPMIY-UHFFFAOYSA-N

> <FORMULA>
C21H32O8

> <MOLECULAR_WEIGHT>
412.474

> <EXACT_MASS>
412.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.15721068391292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,3-dihydroxy-3-methylbutyl)-4-[2-(3,3-dimethyloxiran-2-yl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.9464248739999997

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.797503881512524

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.32299647983169155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.089647057883794

> <JCHEM_POLAR_SURFACE_AREA>
144.66

> <JCHEM_REFRACTIVITY>
105.10559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,3-dihydroxy-3-methylbutyl)-4-[2-(3,3-dimethyloxiran-2-yl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030082
     RDKit          3D
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy...
 61 62  0  0  0  0  0  0  0  0999 V2000
    5.4921   -0.9783   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -2.0444   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -3.3817   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -1.9996    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.6956    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    0.2248    2.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -0.4592    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -1.3174    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -2.6580    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -0.6916    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.9316   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -1.1083    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.8070    2.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -1.8565    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -2.4223    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -3.1496    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -1.8818   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -1.8412   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -0.9215   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.8060    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.4132   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    2.8782   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    3.3794   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    3.7450    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    5.1803   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    3.6415   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    3.4985    1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    0.8193    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    1.7663    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -1.0182   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -1.1282    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    0.0497    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -1.9245   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610   -3.8196   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -4.1370    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -3.3098    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -2.1345    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -2.8715    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -3.4235    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -1.0609   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -2.7377    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -1.2329    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -2.9330   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.8678   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -2.6501   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990   -1.9363   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.0727   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -0.7083    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.3080   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    1.3105    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.9183   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    1.2709   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    3.0599   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    3.2854   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    5.1851    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    5.3513   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    5.9085    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    3.7523   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    4.4271   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    2.6497   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    3.7534    1.7482 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
 16 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 20 28  1  0
 28 29  2  0
 28  7  1  0
 17 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  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       2.219  -8.043   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.787  -5.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.170  -2.193   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.170  -5.273   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.673   4.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.032   4.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.134  -5.606   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.860  -2.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.749   1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.380  -6.511   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.320  -2.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.295  -4.075   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.630  -3.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.749  -0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.083   1.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.049  -3.169   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.415  -3.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.049  -1.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.170  -3.733   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.853   3.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.415  -1.154   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.702  -3.448   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.860  -5.067   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.083  -1.154   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.891  -5.110   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.295  -0.724   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.710  -3.733   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.789   0.253   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.623   1.926   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   20                                                            
CONECT    7   10   12                                                       
CONECT    8   11   13                                                       
CONECT    9   14   15                                                       
CONECT   10    1    2    7                                                  
CONECT   11    8   17   21                                                  
CONECT   12    7   16   22                                                  
CONECT   13    8   19   23                                                  
CONECT   14    9   21   24                                                  
CONECT   15    9   20   29                                                  
CONECT   16   12   17   18                                                  
CONECT   17   11   16   25                                                  
CONECT   18   16   21   26                                                  
CONECT   19    3    4   13   27                                             
CONECT   20    5    6   15   29                                             
CONECT   21   11   14   18   28                                             
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   21                                                            
CONECT   29   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0030082
HETATM    1  C1  UNL     1       5.492  -0.978  -0.142  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.440  -2.044  -0.022  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.125  -3.382  -0.126  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.746  -2.000   1.327  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.085  -0.696   1.542  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.810   0.225   2.000  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.653  -0.459   1.243  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.791  -1.317   0.763  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.029  -2.658   0.423  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.569  -0.692   0.597  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.075  -0.932  -0.661  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.420  -1.108   1.710  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.039  -0.807   2.841  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.695  -1.856   1.607  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.967  -2.422   0.275  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.174  -3.150   0.070  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.114  -1.882  -0.524  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.934  -1.841  -2.043  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.122  -0.922  -0.018  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.252   0.806   0.665  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.161   1.413  -0.676  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.179   2.878  -0.610  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.255   3.379  -1.949  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.823   3.745   0.076  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.291   5.180  -0.034  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.114   3.642  -0.722  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.022   3.498   1.404  1.00  0.00           O  
HETATM   28  C21 UNL     1       0.991   0.819   1.465  1.00  0.00           C  
HETATM   29  O8  UNL     1       1.419   1.766   2.215  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.902  -1.018  -1.158  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.299  -1.128   0.602  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.106   0.050   0.019  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.688  -1.924  -0.817  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.061  -3.820  -1.154  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.697  -4.137   0.561  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.214  -3.310   0.130  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.571  -2.134   2.088  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.103  -2.871   1.446  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.487  -3.423   0.818  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.412  -1.061  -1.360  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.558  -2.738   2.311  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.532  -1.233   1.951  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.153  -2.933  -0.304  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.463  -0.868  -2.307  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.275  -2.650  -2.398  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.899  -1.936  -2.538  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.972   0.073  -0.539  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.159  -0.708   1.039  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.160  -1.308  -0.283  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.039   1.311   1.270  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.576   0.918  -1.344  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.158   1.271  -1.172  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.189   3.060  -0.193  1.00  0.00           H  
HETATM   54  H25 UNL     1       1.166   3.285  -2.281  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.668   5.185   0.515  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.058   5.351  -1.120  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.027   5.909   0.338  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.851   3.752  -1.783  1.00  0.00           H  
HETATM   59  H30 UNL     1      -2.814   4.427  -0.360  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.547   2.650  -0.509  1.00  0.00           H  
HETATM   61  H32 UNL     1      -1.897   3.753   1.748  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6    6    7
CONECT    7    8    8   28
CONECT    8    9   10
CONECT    9   39
CONECT   10   11   12   20
CONECT   11   40
CONECT   12   13   13   14
CONECT   14   15   41   42
CONECT   15   16   17   43
CONECT   16   17
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   47   48   49
CONECT   20   21   28   50
CONECT   21   22   51   52
CONECT   22   23   24   53
CONECT   23   54
CONECT   24   25   26   27
CONECT   25   55   56   57
CONECT   26   58   59   60
CONECT   27   61
CONECT   28   29   29
END

HMDB0030082
     RDKit          3D
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy...
 61 62  0  0  0  0  0  0  0  0999 V2000
    5.4921   -0.9783   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -2.0444   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -3.3817   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -1.9996    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.6956    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    0.2248    2.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -0.4592    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -1.3174    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -2.6580    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -0.6916    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.9316   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -1.1083    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.8070    2.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -1.8565    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -2.4223    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -3.1496    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -1.8818   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -1.8412   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -0.9215   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.8060    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.4132   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    2.8782   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    3.3794   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    3.7450    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    5.1803   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    3.6415   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    3.4985    1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    0.8193    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    1.7663    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -1.0182   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -1.1282    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    0.0497    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -1.9245   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610   -3.8196   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -4.1370    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -3.3098    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -2.1345    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -2.8715    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -3.4235    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -1.0609   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -2.7377    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -1.2329    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -2.9330   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.8678   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -2.6501   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990   -1.9363   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.0727   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -0.7083    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.3080   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    1.3105    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.9183   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    1.2709   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    3.0599   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    3.2854   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    5.1851    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    5.3513   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    5.9085    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    3.7523   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    4.4271   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    2.6497   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    3.7534    1.7482 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
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 20 21  1  0
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 22 23  1  0
 22 24  1  0
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 24 26  1  0
 24 27  1  0
 20 28  1  0
 28 29  2  0
 28  7  1  0
 17 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
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 18 44  1  0
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 21 52  1  0
 22 53  1  0
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 25 56  1  0
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 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₈

Average Molecular Weight

412.474

Monoisotopic Molecular Weight

412.209718

IUPAC Name

5-(2,3-dihydroxy-3-methylbutyl)-4-[2-(3,3-dimethyloxiran-2-yl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one

Traditional Name

5-(2,3-dihydroxy-3-methylbutyl)-4-[2-(3,3-dimethyloxiran-2-yl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one

CAS Registry Number

18964-32-4

SMILES

CC(C)CC(=O)C1=C(O)C(O)(C(CC(O)C(C)(C)O)C1=O)C(=O)CC1OC1(C)C

InChI Identifier

InChI=1S/C21H32O8/c1-10(2)7-12(22)16-17(25)11(8-13(23)19(3,4)27)21(28,18(16)26)14(24)9-15-20(5,6)29-15/h10-11,13,15,23,26-28H,7-9H2,1-6H3

InChI Key

ZBRPCUWVJNPMIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha 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

Alpha-hydroxy ketones

Alternative Parents

Substituents

Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Enol
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030082)
Cytoplasm (HMDB: HMDB0030082)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030082)

Source

Endogenous

Endogenous (HMDB: HMDB0030082)

Exogenous

Food

Food (HMDB: HMDB0030082)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030082)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65 - 68 °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	0.42 g/L	ALOGPS
logP	0.58	ALOGPS
logP	0.95	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	0.32	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.11 m³·mol⁻¹	ChemAxon
Polarizability	43.16 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
DeepCCS	[M+H]+	210.72	30932474
DeepCCS	[M-H]-	208.324	30932474
DeepCCS	[M-2H]-	241.893	30932474
DeepCCS	[M+Na]+	217.04	30932474
AllCCS	[M+H]+	196.1	32859911
AllCCS	[M+H-H2O]+	193.8	32859911
AllCCS	[M+NH4]+	198.2	32859911
AllCCS	[M+Na]+	198.8	32859911
AllCCS	[M-H]-	202.9	32859911
AllCCS	[M+Na-2H]-	204.1	32859911
AllCCS	[M+HCOO]-	205.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one	CC(C)CC(=O)C1=C(O)C(O)(C(CC(O)C(C)(C)O)C1=O)C(=O)CC1OC1(C)C	3750.4	Standard polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one	CC(C)CC(=O)C1=C(O)C(O)(C(CC(O)C(C)(C)O)C1=O)C(=O)CC1OC1(C)C	2539.0	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one	CC(C)CC(=O)C1=C(O)C(O)(C(CC(O)C(C)(C)O)C1=O)C(=O)CC1OC1(C)C	2580.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2639.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TMS,isomer #2	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2660.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TMS,isomer #3	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2676.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TMS,isomer #4	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2697.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TMS,isomer #5	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2600.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TMS,isomer #6	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2728.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TMS,isomer #7	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)C1=O	2692.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2633.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #10	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2724.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #11	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)C1=O	2717.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #12	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2701.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #13	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2614.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #14	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2738.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #15	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2689.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #16	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2676.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #17	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2773.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #18	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2721.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #19	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2677.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2656.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #20	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2621.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #21	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)C1=O	2754.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #3	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2690.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #4	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2579.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #5	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2674.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #6	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)C1=O	2660.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #7	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2702.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #8	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2729.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TMS,isomer #9	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2624.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2667.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #10	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2649.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #11	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2735.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #12	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2722.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #13	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2620.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #14	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2622.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #15	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)C1=O	2708.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #16	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2731.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #17	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2649.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #18	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2737.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #19	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2728.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2698.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #20	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2711.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #21	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2774.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #22	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2751.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #23	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2675.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #24	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2641.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #25	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)C1=O	2752.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #26	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2673.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #27	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2772.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #28	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2724.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #29	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2690.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #3	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2609.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #30	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2644.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #31	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2746.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #32	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2755.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #33	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2701.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #34	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2799.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #35	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2703.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,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)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2670.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)C1=O	2673.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #6	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2687.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #7	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2592.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #8	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2698.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TMS,isomer #9	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2682.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2719.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #10	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)C1=O	2724.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #11	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2671.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #12	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2742.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #13	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2747.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #14	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2640.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #15	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2653.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #16	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2722.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #17	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2697.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #18	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2716.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #19	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2770.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2643.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #20	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2670.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #21	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2727.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #22	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2774.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #23	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2765.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #24	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2701.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #25	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2677.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #26	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2745.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #27	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2762.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #28	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2735.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #29	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2787.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,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)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2695.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #30	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2695.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #31	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2770.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #32	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2732.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #33	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2790.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #34	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2716.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #35	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2778.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #4	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2715.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2699.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2723.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #7	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2748.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #8	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2633.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TMS,isomer #9	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2647.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2738.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2939.5	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #10	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2693.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #10	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C	2925.6	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #11	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2716.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #11	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2951.2	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #12	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2743.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #12	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2906.3	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #13	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2778.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #13	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2930.4	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #14	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2691.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #14	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2913.2	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #15	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2749.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #15	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2957.6	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #16	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2782.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #16	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2956.6	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #17	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2773.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #17	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2908.2	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #18	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2788.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #18	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2934.7	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #19	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2715.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #19	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2910.0	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,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)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2741.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,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)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2971.8	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #20	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2779.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #20	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2955.5	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #21	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2798.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #21	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2928.5	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #3	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2785.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #3	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2912.5	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2670.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2936.8	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2687.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #5	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2887.7	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,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(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2736.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,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(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)C1=O	2927.8	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #7	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2723.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #7	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2980.1	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #8	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2747.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #8	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2926.9	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #9	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2778.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,5TMS,isomer #9	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)C1=O	2978.4	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2768.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	3005.8	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2792.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2962.3	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,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(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2806.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,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(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C1=O	2996.1	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,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(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2728.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,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(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C	2965.3	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,isomer #5	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2788.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,isomer #5	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	3004.6	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,isomer #6	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2778.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,isomer #6	CC(C)C=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2987.1	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,isomer #7	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2817.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,6TMS,isomer #7	CC(C)C=C(O[Si](C)(C)C)C1=C(O)C(O[Si](C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C)C(CC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)=C1O[Si](C)(C)C	2984.9	Standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TBDMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2883.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TBDMS,isomer #2	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2887.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TBDMS,isomer #3	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	2910.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TBDMS,isomer #4	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	2916.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TBDMS,isomer #5	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	2819.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TBDMS,isomer #6	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	2938.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,1TBDMS,isomer #7	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)C1=O	2912.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	3097.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #10	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)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	3131.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #11	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)C1=O	3139.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #12	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3151.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #13	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3055.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #14	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3182.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #15	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3155.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #16	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3103.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #17	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3191.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #18	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3176.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #19	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3106.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #2	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3139.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #20	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3041.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #21	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)C1=O	3164.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #3	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3152.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #4	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3009.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #5	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)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	3117.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #6	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)C1=O	3112.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #7	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3165.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #8	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3183.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,2TBDMS,isomer #9	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3044.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3345.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #10	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3270.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #11	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)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3377.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #12	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3375.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #13	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)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3248.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #14	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3258.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #15	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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)C1=O	3338.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #16	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3398.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #17	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3279.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #18	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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3382.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #19	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3379.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3365.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #20	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3317.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #21	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)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3402.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #22	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3393.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #23	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)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3286.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #24	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3257.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #25	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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)C1=O	3348.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #26	CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3300.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #27	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3421.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #28	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)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)C1=O	3387.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #29	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3325.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,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(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3227.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #30	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3281.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #31	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3387.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #32	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3370.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #33	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3321.5	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #34	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3421.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #35	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3322.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,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)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O	3293.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)C1=O	3320.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #6	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3369.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #7	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3230.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3359.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,3TBDMS,isomer #9	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3351.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3573.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)C1=O	3511.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #11	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3456.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #12	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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3581.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #13	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC2OC2(C)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)C1=O	3590.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #14	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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3446.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #15	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3466.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #16	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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3544.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #17	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)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3487.3	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #18	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3501.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #19	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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3582.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3433.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #20	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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3491.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #21	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3520.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #22	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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3616.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #23	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)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)C1=O	3600.6	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #24	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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3496.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #25	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3481.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #26	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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3551.9	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #27	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)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3537.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #28	CC(C)CC(=O)C1=C(O)C(O[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3512.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #29	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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3579.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,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)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3525.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #30	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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3499.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #31	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3560.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #32	CC(C)CC(=O)C1=C(O)C(O)(C(=CC2OC2(C)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)=C1O[Si](C)(C)C(C)(C)C	3522.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #33	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)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)C1=O	3601.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #34	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3530.4	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #35	CC(C)C=C(O[Si](C)(C)C(C)(C)C)C1=C(O)C(O)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3569.7	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,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(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C1=O	3543.2	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3458.0	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,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(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3544.8	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #7	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C1=O	3558.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,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[Si](C)(C)C(C)(C)C)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3425.1	Semi standard non polar	33892256
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one,4TBDMS,isomer #9	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CC2OC2(C)C)O[Si](C)(C)C(C)(C)C)C(CC(O)C(C)(C)O)=C1O[Si](C)(C)C(C)(C)C	3439.4	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 - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9115000000-079aa2f8127391e74b6e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one GC-MS (3 TMS) - 70eV, Positive	splash10-0900-9001166000-33068228e9e813b6a0a4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-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 - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 10V, Positive-QTOF	splash10-01r2-1019200000-cd4ec12d5aec657c8a44	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 20V, Positive-QTOF	splash10-052r-7239000000-da775b46d0dc9044699b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 40V, Positive-QTOF	splash10-0bti-9261000000-8297daa6be812e2a169e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 10V, Negative-QTOF	splash10-03di-3029700000-c78023791bf46641e711	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 20V, Negative-QTOF	splash10-01p9-9428100000-3815d13a930649442ccc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 40V, Negative-QTOF	splash10-000i-9240000000-7de4eb2e9fa63e7b6f68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 10V, Positive-QTOF	splash10-03di-0005900000-7c7e3208f456b191533a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 20V, Positive-QTOF	splash10-01ot-9201100000-2ab3f28d12ca97534ae2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 40V, Positive-QTOF	splash10-0007-9101000000-d15554dae0af576d4d1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 10V, Negative-QTOF	splash10-03di-0000900000-a7ce847d74455e4441f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 20V, Negative-QTOF	splash10-001j-1191100000-5755e7be4a687122e9c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 40V, Negative-QTOF	splash10-052u-9354000000-5fe4255ce83f3169744d	2021-09-23	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

FDB001393

KNApSAcK ID

Not Available

Chemspider ID

35013129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750954

PDB ID

Not Available

ChEBI ID

169745

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 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one (HMDB0030082)

MOL for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

3D MOL for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

3D SDF for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

3D-SDF for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

PDB for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

3D PDB for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

SMILES for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

INCHI for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

Structure for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

3D Structure for HMDB0030082 (5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra