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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:14:40 UTC

Update Date

2021-09-26 22:58:10 UTC

HMDB ID

HMDB0248074

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ajugol

Description

2-({5,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review very few articles have been published on 2-({5,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ajugol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ajugol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0254013
     RDKit          3D
Leonuridine
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.9453   -0.9373   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.8624    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -1.8410    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -1.0640    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    0.2843    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456    0.2667   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336    1.2387    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    2.4032   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    3.0174    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    2.5101    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    1.0826    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.7390   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.2966    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.9632   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -1.4846    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -2.8514   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -3.4166    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -0.6630    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -1.3573   -0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    0.6209   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    1.5289   -0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.2556   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    1.8529   -1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.4484    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.0124   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -1.4434   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.6764   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -2.7357    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.9048    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -1.1410    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    0.4558    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    0.9782   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    1.6469    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    2.7618   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    3.8970   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.9039    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    0.3329    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -1.6889    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -3.4996   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -2.6208   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -2.9941    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.4117    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.6879   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    0.4798   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    2.2549    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    2.0864    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.7060   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.2086    2.2638 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24  2  1  0
 24  7  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

  Mrv1533004161503382D          

 24 26  0  0  0  0            999 V2000
    1.4743   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
  2 24  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248074

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3

> <INCHI_KEY>
VELYAQRXBJLJAK-UHFFFAOYSA-N

> <FORMULA>
C15H24O9

> <MOLECULAR_WEIGHT>
348.348

> <EXACT_MASS>
348.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88727273172837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.8563025343333335

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.170933970356305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203765093018271

> <JCHEM_PKA_STRONGEST_BASIC>
-2.89682284458896

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
78.06080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254013
     RDKit          3D
Leonuridine
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.9453   -0.9373   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.8624    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -1.8410    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -1.0640    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    0.2843    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456    0.2667   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336    1.2387    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    2.4032   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    3.0174    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    2.5101    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    1.0826    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.7390   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.2966    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.9632   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -1.4846    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -2.8514   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -3.4166    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -0.6630    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -1.3573   -0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    0.6209   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    1.5289   -0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.2556   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    1.8529   -1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.4484    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.0124   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -1.4434   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.6764   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -2.7357    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.9048    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -1.1410    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    0.4558    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    0.9782   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    1.6469    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    2.7618   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    3.8970   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.9039    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    0.3329    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -1.6889    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -3.4996   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -2.6208   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -2.9941    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.4117    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.6879   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    0.4798   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    2.2549    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    2.0864    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.7060   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.2086    2.2638 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24  2  1  0
 24  7  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.752  -3.956   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.792  -3.319   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.259  -2.843   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   24                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11    2    7                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0254013
HETATM    1  C1  UNL     1      -1.945  -0.937  -0.955  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.313  -0.862   0.466  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.675  -1.841   1.230  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.811  -1.064   0.623  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.324   0.284   0.143  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.346   0.267  -1.221  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.334   1.239   0.767  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.047   2.403  -0.064  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.887   3.017   0.047  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.983   2.510   0.970  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.818   1.083   1.029  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.054   0.739  -0.065  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.215   0.297   0.281  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.433  -0.963  -0.253  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.570  -1.485   0.324  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.812  -2.851  -0.330  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.959  -3.417   0.228  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.801  -0.663   0.069  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.772  -1.357  -0.662  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.530   0.621  -0.641  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.543   1.529  -0.272  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.224   1.256  -0.311  1.00  0.00           C  
HETATM   23  O9  UNL     1       1.734   1.853  -1.489  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.131   0.448   1.162  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.742  -0.012  -1.483  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.782  -1.443  -1.520  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.096  -1.676  -1.056  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.829  -2.736   0.855  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.194  -1.905   0.047  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.018  -1.141   1.710  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.374   0.456   0.493  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.907   0.978  -1.701  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.881   1.647   1.677  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.786   2.762  -0.766  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.657   3.897  -0.573  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.186   0.904   1.935  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.294   0.333   1.382  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.402  -1.689   1.396  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.929  -3.500  -0.256  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.054  -2.621  -1.406  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.117  -2.994   1.110  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.233  -0.412   1.074  1.00  0.00           H  
HETATM   43  H19 UNL     1       5.340  -0.688  -1.120  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.660   0.480  -1.748  1.00  0.00           H  
HETATM   45  H21 UNL     1       4.194   2.255   0.287  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.340   2.086   0.425  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.239   2.706  -1.578  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.278   0.209   2.264  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   24
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6    7   31
CONECT    6   32
CONECT    7    8   24   33
CONECT    8    9    9   34
CONECT    9   10   35
CONECT   10   11
CONECT   11   12   24   36
CONECT   12   13
CONECT   13   14   22   37
CONECT   14   15
CONECT   15   16   18   38
CONECT   16   17   39   40
CONECT   17   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   46
CONECT   23   47
CONECT   24   48
END

HMDB0254013
     RDKit          3D
Leonuridine
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.9453   -0.9373   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -0.8624    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -1.8410    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -1.0640    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    0.2843    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456    0.2667   -1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336    1.2387    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    2.4032   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    3.0174    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    2.5101    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    1.0826    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.7390   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.2966    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.9632   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -1.4846    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -2.8514   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -3.4166    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -0.6630    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -1.3573   -0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    0.6209   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    1.5289   -0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.2556   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    1.8529   -1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.4484    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.0124   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -1.4434   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.6764   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -2.7357    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.9048    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -1.1410    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    0.4558    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    0.9782   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807    1.6469    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    2.7618   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    3.8970   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.9039    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    0.3329    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -1.6889    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -3.4996   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -2.6208   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -2.9941    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.4117    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.6879   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    0.4798   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    2.2549    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    2.0864    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.7060   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.2086    2.2638 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24  2  1  0
 24  7  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₉

Average Molecular Weight

348.348

Monoisotopic Molecular Weight

348.142032353

IUPAC Name

2-({5,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({5,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12

InChI Identifier

InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3

InChI Key

VELYAQRXBJLJAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-2.9	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.06 m³·mol⁻¹	ChemAxon
Polarizability	33.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	215.037	30932474
DeepCCS	[M+Na]+	190.304	30932474
AllCCS	[M+H]+	181.4	32859911
AllCCS	[M+H-H2O]+	178.5	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	180.2	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	179.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ajugol,1TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	2973.9	Semi standard non polar	33892256
Ajugol,1TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	2765.3	Standard non polar	33892256
Ajugol,1TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	4366.9	Standard polar	33892256
Ajugol,1TMS,isomer #2	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	2962.4	Semi standard non polar	33892256
Ajugol,1TMS,isomer #2	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	2729.4	Standard non polar	33892256
Ajugol,1TMS,isomer #2	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	4186.7	Standard polar	33892256
Ajugol,1TMS,isomer #3	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	2986.3	Semi standard non polar	33892256
Ajugol,1TMS,isomer #3	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	2794.5	Standard non polar	33892256
Ajugol,1TMS,isomer #3	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	4297.8	Standard polar	33892256
Ajugol,1TMS,isomer #4	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	2953.7	Semi standard non polar	33892256
Ajugol,1TMS,isomer #4	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	2727.8	Standard non polar	33892256
Ajugol,1TMS,isomer #4	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	4223.1	Standard polar	33892256
Ajugol,1TMS,isomer #5	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	2940.3	Semi standard non polar	33892256
Ajugol,1TMS,isomer #5	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	2731.0	Standard non polar	33892256
Ajugol,1TMS,isomer #5	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	4224.8	Standard polar	33892256
Ajugol,1TMS,isomer #6	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	2959.3	Semi standard non polar	33892256
Ajugol,1TMS,isomer #6	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	2732.4	Standard non polar	33892256
Ajugol,1TMS,isomer #6	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	4242.8	Standard polar	33892256
Ajugol,2TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	2919.0	Semi standard non polar	33892256
Ajugol,2TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	2802.5	Standard non polar	33892256
Ajugol,2TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	3965.3	Standard polar	33892256
Ajugol,2TMS,isomer #10	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	2931.1	Semi standard non polar	33892256
Ajugol,2TMS,isomer #10	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	2859.8	Standard non polar	33892256
Ajugol,2TMS,isomer #10	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	4035.7	Standard polar	33892256
Ajugol,2TMS,isomer #11	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	2919.1	Semi standard non polar	33892256
Ajugol,2TMS,isomer #11	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	2865.5	Standard non polar	33892256
Ajugol,2TMS,isomer #11	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	4043.8	Standard polar	33892256
Ajugol,2TMS,isomer #12	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	2935.2	Semi standard non polar	33892256
Ajugol,2TMS,isomer #12	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	2857.1	Standard non polar	33892256
Ajugol,2TMS,isomer #12	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	4052.6	Standard polar	33892256
Ajugol,2TMS,isomer #13	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2910.9	Semi standard non polar	33892256
Ajugol,2TMS,isomer #13	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2821.2	Standard non polar	33892256
Ajugol,2TMS,isomer #13	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3949.8	Standard polar	33892256
Ajugol,2TMS,isomer #14	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2900.7	Semi standard non polar	33892256
Ajugol,2TMS,isomer #14	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2827.7	Standard non polar	33892256
Ajugol,2TMS,isomer #14	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3991.9	Standard polar	33892256
Ajugol,2TMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2913.5	Semi standard non polar	33892256
Ajugol,2TMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2826.8	Standard non polar	33892256
Ajugol,2TMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3971.6	Standard polar	33892256
Ajugol,2TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	2941.8	Semi standard non polar	33892256
Ajugol,2TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	2874.7	Standard non polar	33892256
Ajugol,2TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	4091.1	Standard polar	33892256
Ajugol,2TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	2916.9	Semi standard non polar	33892256
Ajugol,2TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	2828.3	Standard non polar	33892256
Ajugol,2TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	4026.4	Standard polar	33892256
Ajugol,2TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	2899.7	Semi standard non polar	33892256
Ajugol,2TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	2839.6	Standard non polar	33892256
Ajugol,2TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	4039.4	Standard polar	33892256
Ajugol,2TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	2924.0	Semi standard non polar	33892256
Ajugol,2TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	2834.7	Standard non polar	33892256
Ajugol,2TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	4046.5	Standard polar	33892256
Ajugol,2TMS,isomer #6	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	2912.1	Semi standard non polar	33892256
Ajugol,2TMS,isomer #6	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	2838.3	Standard non polar	33892256
Ajugol,2TMS,isomer #6	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	3983.2	Standard polar	33892256
Ajugol,2TMS,isomer #7	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	2889.4	Semi standard non polar	33892256
Ajugol,2TMS,isomer #7	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	2791.3	Standard non polar	33892256
Ajugol,2TMS,isomer #7	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	3921.4	Standard polar	33892256
Ajugol,2TMS,isomer #8	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	2871.1	Semi standard non polar	33892256
Ajugol,2TMS,isomer #8	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	2806.6	Standard non polar	33892256
Ajugol,2TMS,isomer #8	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	3935.1	Standard polar	33892256
Ajugol,2TMS,isomer #9	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	2897.3	Semi standard non polar	33892256
Ajugol,2TMS,isomer #9	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	2795.6	Standard non polar	33892256
Ajugol,2TMS,isomer #9	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	3941.0	Standard polar	33892256
Ajugol,3TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	2825.0	Semi standard non polar	33892256
Ajugol,3TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	2881.4	Standard non polar	33892256
Ajugol,3TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C21	3736.5	Standard polar	33892256
Ajugol,3TMS,isomer #10	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2834.5	Semi standard non polar	33892256
Ajugol,3TMS,isomer #10	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2907.9	Standard non polar	33892256
Ajugol,3TMS,isomer #10	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3771.6	Standard polar	33892256
Ajugol,3TMS,isomer #11	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	2835.2	Semi standard non polar	33892256
Ajugol,3TMS,isomer #11	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	2880.7	Standard non polar	33892256
Ajugol,3TMS,isomer #11	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	3734.7	Standard polar	33892256
Ajugol,3TMS,isomer #12	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	2806.0	Semi standard non polar	33892256
Ajugol,3TMS,isomer #12	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	2906.8	Standard non polar	33892256
Ajugol,3TMS,isomer #12	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	3758.3	Standard polar	33892256
Ajugol,3TMS,isomer #13	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	2834.0	Semi standard non polar	33892256
Ajugol,3TMS,isomer #13	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	2880.5	Standard non polar	33892256
Ajugol,3TMS,isomer #13	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	3752.2	Standard polar	33892256
Ajugol,3TMS,isomer #14	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2826.2	Semi standard non polar	33892256
Ajugol,3TMS,isomer #14	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2862.7	Standard non polar	33892256
Ajugol,3TMS,isomer #14	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3679.5	Standard polar	33892256
Ajugol,3TMS,isomer #15	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2830.0	Semi standard non polar	33892256
Ajugol,3TMS,isomer #15	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2877.8	Standard non polar	33892256
Ajugol,3TMS,isomer #15	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3719.5	Standard polar	33892256
Ajugol,3TMS,isomer #16	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2826.3	Semi standard non polar	33892256
Ajugol,3TMS,isomer #16	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2864.2	Standard non polar	33892256
Ajugol,3TMS,isomer #16	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3700.8	Standard polar	33892256
Ajugol,3TMS,isomer #17	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2856.6	Semi standard non polar	33892256
Ajugol,3TMS,isomer #17	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2930.7	Standard non polar	33892256
Ajugol,3TMS,isomer #17	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3767.4	Standard polar	33892256
Ajugol,3TMS,isomer #18	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2855.7	Semi standard non polar	33892256
Ajugol,3TMS,isomer #18	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2945.8	Standard non polar	33892256
Ajugol,3TMS,isomer #18	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3808.3	Standard polar	33892256
Ajugol,3TMS,isomer #19	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2841.5	Semi standard non polar	33892256
Ajugol,3TMS,isomer #19	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2929.6	Standard non polar	33892256
Ajugol,3TMS,isomer #19	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3788.0	Standard polar	33892256
Ajugol,3TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	2841.6	Semi standard non polar	33892256
Ajugol,3TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	2851.6	Standard non polar	33892256
Ajugol,3TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	3690.7	Standard polar	33892256
Ajugol,3TMS,isomer #20	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2864.8	Semi standard non polar	33892256
Ajugol,3TMS,isomer #20	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2884.8	Standard non polar	33892256
Ajugol,3TMS,isomer #20	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3712.8	Standard polar	33892256
Ajugol,3TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	2826.5	Semi standard non polar	33892256
Ajugol,3TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	2876.0	Standard non polar	33892256
Ajugol,3TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	3717.2	Standard polar	33892256
Ajugol,3TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	2841.2	Semi standard non polar	33892256
Ajugol,3TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	2858.3	Standard non polar	33892256
Ajugol,3TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	3711.6	Standard polar	33892256
Ajugol,3TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	2849.6	Semi standard non polar	33892256
Ajugol,3TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	2924.7	Standard non polar	33892256
Ajugol,3TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	3807.6	Standard polar	33892256
Ajugol,3TMS,isomer #6	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	2813.9	Semi standard non polar	33892256
Ajugol,3TMS,isomer #6	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	2948.9	Standard non polar	33892256
Ajugol,3TMS,isomer #6	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	3830.8	Standard polar	33892256
Ajugol,3TMS,isomer #7	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	2851.3	Semi standard non polar	33892256
Ajugol,3TMS,isomer #7	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	2923.5	Standard non polar	33892256
Ajugol,3TMS,isomer #7	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	3825.3	Standard polar	33892256
Ajugol,3TMS,isomer #8	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2841.2	Semi standard non polar	33892256
Ajugol,3TMS,isomer #8	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2906.2	Standard non polar	33892256
Ajugol,3TMS,isomer #8	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3750.7	Standard polar	33892256
Ajugol,3TMS,isomer #9	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2840.3	Semi standard non polar	33892256
Ajugol,3TMS,isomer #9	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2919.3	Standard non polar	33892256
Ajugol,3TMS,isomer #9	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3789.0	Standard polar	33892256
Ajugol,4TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	2749.7	Semi standard non polar	33892256
Ajugol,4TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	2911.1	Standard non polar	33892256
Ajugol,4TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C21	3514.9	Standard polar	33892256
Ajugol,4TMS,isomer #10	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2755.5	Semi standard non polar	33892256
Ajugol,4TMS,isomer #10	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2924.6	Standard non polar	33892256
Ajugol,4TMS,isomer #10	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3531.1	Standard polar	33892256
Ajugol,4TMS,isomer #11	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2746.1	Semi standard non polar	33892256
Ajugol,4TMS,isomer #11	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2924.1	Standard non polar	33892256
Ajugol,4TMS,isomer #11	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3527.5	Standard polar	33892256
Ajugol,4TMS,isomer #12	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2741.2	Semi standard non polar	33892256
Ajugol,4TMS,isomer #12	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2955.2	Standard non polar	33892256
Ajugol,4TMS,isomer #12	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3563.1	Standard polar	33892256
Ajugol,4TMS,isomer #13	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2716.3	Semi standard non polar	33892256
Ajugol,4TMS,isomer #13	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2928.7	Standard non polar	33892256
Ajugol,4TMS,isomer #13	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3545.8	Standard polar	33892256
Ajugol,4TMS,isomer #14	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2754.7	Semi standard non polar	33892256
Ajugol,4TMS,isomer #14	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2873.7	Standard non polar	33892256
Ajugol,4TMS,isomer #14	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3478.8	Standard polar	33892256
Ajugol,4TMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2797.3	Semi standard non polar	33892256
Ajugol,4TMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2960.4	Standard non polar	33892256
Ajugol,4TMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3554.7	Standard polar	33892256
Ajugol,4TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	2714.3	Semi standard non polar	33892256
Ajugol,4TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	2937.9	Standard non polar	33892256
Ajugol,4TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C21	3542.8	Standard polar	33892256
Ajugol,4TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	2734.6	Semi standard non polar	33892256
Ajugol,4TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	2918.6	Standard non polar	33892256
Ajugol,4TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C21	3532.9	Standard polar	33892256
Ajugol,4TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2742.4	Semi standard non polar	33892256
Ajugol,4TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2886.1	Standard non polar	33892256
Ajugol,4TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3472.1	Standard polar	33892256
Ajugol,4TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2750.4	Semi standard non polar	33892256
Ajugol,4TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2914.2	Standard non polar	33892256
Ajugol,4TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3512.3	Standard polar	33892256
Ajugol,4TMS,isomer #6	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2718.1	Semi standard non polar	33892256
Ajugol,4TMS,isomer #6	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2888.8	Standard non polar	33892256
Ajugol,4TMS,isomer #6	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3491.6	Standard polar	33892256
Ajugol,4TMS,isomer #7	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2745.8	Semi standard non polar	33892256
Ajugol,4TMS,isomer #7	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2975.0	Standard non polar	33892256
Ajugol,4TMS,isomer #7	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3576.8	Standard polar	33892256
Ajugol,4TMS,isomer #8	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2735.2	Semi standard non polar	33892256
Ajugol,4TMS,isomer #8	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3005.8	Standard non polar	33892256
Ajugol,4TMS,isomer #8	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3612.5	Standard polar	33892256
Ajugol,4TMS,isomer #9	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2715.2	Semi standard non polar	33892256
Ajugol,4TMS,isomer #9	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2978.9	Standard non polar	33892256
Ajugol,4TMS,isomer #9	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3595.6	Standard polar	33892256
Ajugol,5TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2647.4	Semi standard non polar	33892256
Ajugol,5TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2913.5	Standard non polar	33892256
Ajugol,5TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3298.2	Standard polar	33892256
Ajugol,5TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2650.7	Semi standard non polar	33892256
Ajugol,5TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2952.9	Standard non polar	33892256
Ajugol,5TMS,isomer #2	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3335.4	Standard polar	33892256
Ajugol,5TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2629.3	Semi standard non polar	33892256
Ajugol,5TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2924.2	Standard non polar	33892256
Ajugol,5TMS,isomer #3	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3315.7	Standard polar	33892256
Ajugol,5TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2609.7	Semi standard non polar	33892256
Ajugol,5TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2871.7	Standard non polar	33892256
Ajugol,5TMS,isomer #4	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3250.4	Standard polar	33892256
Ajugol,5TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2654.7	Semi standard non polar	33892256
Ajugol,5TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2974.3	Standard non polar	33892256
Ajugol,5TMS,isomer #5	CC1(O[Si](C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3341.7	Standard polar	33892256
Ajugol,5TMS,isomer #6	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2627.7	Semi standard non polar	33892256
Ajugol,5TMS,isomer #6	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2923.5	Standard non polar	33892256
Ajugol,5TMS,isomer #6	CC1(O)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3300.9	Standard polar	33892256
Ajugol,6TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2578.2	Semi standard non polar	33892256
Ajugol,6TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2917.2	Standard non polar	33892256
Ajugol,6TMS,isomer #1	CC1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3097.3	Standard polar	33892256
Ajugol,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	3220.0	Semi standard non polar	33892256
Ajugol,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	3058.4	Standard non polar	33892256
Ajugol,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	4401.6	Standard polar	33892256
Ajugol,1TBDMS,isomer #2	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	3205.9	Semi standard non polar	33892256
Ajugol,1TBDMS,isomer #2	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	3015.5	Standard non polar	33892256
Ajugol,1TBDMS,isomer #2	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	4272.3	Standard polar	33892256
Ajugol,1TBDMS,isomer #3	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	3202.6	Semi standard non polar	33892256
Ajugol,1TBDMS,isomer #3	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	3102.3	Standard non polar	33892256
Ajugol,1TBDMS,isomer #3	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	4383.5	Standard polar	33892256
Ajugol,1TBDMS,isomer #4	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3204.7	Semi standard non polar	33892256
Ajugol,1TBDMS,isomer #4	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3018.2	Standard non polar	33892256
Ajugol,1TBDMS,isomer #4	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	4315.4	Standard polar	33892256
Ajugol,1TBDMS,isomer #5	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3195.8	Semi standard non polar	33892256
Ajugol,1TBDMS,isomer #5	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3016.0	Standard non polar	33892256
Ajugol,1TBDMS,isomer #5	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	4315.7	Standard polar	33892256
Ajugol,1TBDMS,isomer #6	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3205.3	Semi standard non polar	33892256
Ajugol,1TBDMS,isomer #6	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3024.1	Standard non polar	33892256
Ajugol,1TBDMS,isomer #6	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	4332.7	Standard polar	33892256
Ajugol,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	3381.5	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	3304.3	Standard non polar	33892256
Ajugol,2TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21	4049.6	Standard polar	33892256
Ajugol,2TBDMS,isomer #10	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3358.8	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #10	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3379.7	Standard non polar	33892256
Ajugol,2TBDMS,isomer #10	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	4175.5	Standard polar	33892256
Ajugol,2TBDMS,isomer #11	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3367.5	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #11	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3384.7	Standard non polar	33892256
Ajugol,2TBDMS,isomer #11	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	4182.5	Standard polar	33892256
Ajugol,2TBDMS,isomer #12	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3362.8	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #12	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3377.6	Standard non polar	33892256
Ajugol,2TBDMS,isomer #12	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	4191.6	Standard polar	33892256
Ajugol,2TBDMS,isomer #13	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3369.1	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #13	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3316.3	Standard non polar	33892256
Ajugol,2TBDMS,isomer #13	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	4103.2	Standard polar	33892256
Ajugol,2TBDMS,isomer #14	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3362.7	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #14	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3328.4	Standard non polar	33892256
Ajugol,2TBDMS,isomer #14	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	4140.1	Standard polar	33892256
Ajugol,2TBDMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3374.3	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3321.6	Standard non polar	33892256
Ajugol,2TBDMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	4123.5	Standard polar	33892256
Ajugol,2TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	3371.0	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	3407.4	Standard non polar	33892256
Ajugol,2TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	4173.8	Standard polar	33892256
Ajugol,2TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3378.3	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3333.5	Standard non polar	33892256
Ajugol,2TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	4117.3	Standard polar	33892256
Ajugol,2TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3374.0	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3338.5	Standard non polar	33892256
Ajugol,2TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	4128.7	Standard polar	33892256
Ajugol,2TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3380.3	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3337.5	Standard non polar	33892256
Ajugol,2TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	4136.3	Standard polar	33892256
Ajugol,2TBDMS,isomer #6	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	3333.2	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #6	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	3365.5	Standard non polar	33892256
Ajugol,2TBDMS,isomer #6	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	4113.2	Standard polar	33892256
Ajugol,2TBDMS,isomer #7	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3336.4	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #7	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3290.6	Standard non polar	33892256
Ajugol,2TBDMS,isomer #7	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	4059.3	Standard polar	33892256
Ajugol,2TBDMS,isomer #8	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3329.5	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #8	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3297.7	Standard non polar	33892256
Ajugol,2TBDMS,isomer #8	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	4071.8	Standard polar	33892256
Ajugol,2TBDMS,isomer #9	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3340.4	Semi standard non polar	33892256
Ajugol,2TBDMS,isomer #9	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3295.0	Standard non polar	33892256
Ajugol,2TBDMS,isomer #9	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	4078.1	Standard polar	33892256
Ajugol,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	3486.5	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	3583.8	Standard non polar	33892256
Ajugol,3TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C21	3905.8	Standard polar	33892256
Ajugol,3TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3508.2	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3557.0	Standard non polar	33892256
Ajugol,3TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3945.1	Standard polar	33892256
Ajugol,3TBDMS,isomer #11	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3446.1	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #11	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3567.5	Standard non polar	33892256
Ajugol,3TBDMS,isomer #11	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3936.0	Standard polar	33892256
Ajugol,3TBDMS,isomer #12	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3456.8	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #12	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3566.3	Standard non polar	33892256
Ajugol,3TBDMS,isomer #12	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3950.4	Standard polar	33892256
Ajugol,3TBDMS,isomer #13	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3453.4	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #13	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3568.9	Standard non polar	33892256
Ajugol,3TBDMS,isomer #13	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3952.5	Standard polar	33892256
Ajugol,3TBDMS,isomer #14	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3466.3	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #14	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3496.2	Standard non polar	33892256
Ajugol,3TBDMS,isomer #14	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3888.0	Standard polar	33892256
Ajugol,3TBDMS,isomer #15	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3464.3	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #15	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3532.0	Standard non polar	33892256
Ajugol,3TBDMS,isomer #15	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3922.4	Standard polar	33892256
Ajugol,3TBDMS,isomer #16	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3468.3	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #16	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3504.4	Standard non polar	33892256
Ajugol,3TBDMS,isomer #16	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3905.4	Standard polar	33892256
Ajugol,3TBDMS,isomer #17	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3511.8	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #17	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3600.3	Standard non polar	33892256
Ajugol,3TBDMS,isomer #17	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3988.8	Standard polar	33892256
Ajugol,3TBDMS,isomer #18	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3497.5	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #18	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3630.8	Standard non polar	33892256
Ajugol,3TBDMS,isomer #18	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	4022.5	Standard polar	33892256
Ajugol,3TBDMS,isomer #19	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3508.6	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #19	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3600.3	Standard non polar	33892256
Ajugol,3TBDMS,isomer #19	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	4004.7	Standard polar	33892256
Ajugol,3TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3517.0	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3510.2	Standard non polar	33892256
Ajugol,3TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3864.1	Standard polar	33892256
Ajugol,3TBDMS,isomer #20	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3504.1	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #20	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3536.7	Standard non polar	33892256
Ajugol,3TBDMS,isomer #20	CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3943.3	Standard polar	33892256
Ajugol,3TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3519.4	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3502.9	Standard non polar	33892256
Ajugol,3TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3878.7	Standard polar	33892256
Ajugol,3TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3513.9	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3520.4	Standard non polar	33892256
Ajugol,3TBDMS,isomer #4	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3882.3	Standard polar	33892256
Ajugol,3TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3492.2	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3618.0	Standard non polar	33892256
Ajugol,3TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3976.9	Standard polar	33892256
Ajugol,3TBDMS,isomer #6	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3502.9	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #6	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3617.4	Standard non polar	33892256
Ajugol,3TBDMS,isomer #6	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3991.3	Standard polar	33892256
Ajugol,3TBDMS,isomer #7	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3498.4	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #7	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3618.4	Standard non polar	33892256
Ajugol,3TBDMS,isomer #7	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3993.6	Standard polar	33892256
Ajugol,3TBDMS,isomer #8	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3505.9	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #8	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3548.8	Standard non polar	33892256
Ajugol,3TBDMS,isomer #8	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3927.3	Standard polar	33892256
Ajugol,3TBDMS,isomer #9	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3500.8	Semi standard non polar	33892256
Ajugol,3TBDMS,isomer #9	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3582.0	Standard non polar	33892256
Ajugol,3TBDMS,isomer #9	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3961.5	Standard polar	33892256
Ajugol,4TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3632.2	Semi standard non polar	33892256
Ajugol,4TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3720.2	Standard non polar	33892256
Ajugol,4TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3741.1	Standard polar	33892256
Ajugol,4TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3646.7	Semi standard non polar	33892256
Ajugol,4TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3691.5	Standard non polar	33892256
Ajugol,4TBDMS,isomer #10	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3768.8	Standard polar	33892256
Ajugol,4TBDMS,isomer #12	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3607.2	Semi standard non polar	33892256
Ajugol,4TBDMS,isomer #12	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3738.7	Standard non polar	33892256
Ajugol,4TBDMS,isomer #12	CC1(O)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3814.8	Standard polar	33892256
Ajugol,4TBDMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3655.7	Semi standard non polar	33892256
Ajugol,4TBDMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3744.0	Standard non polar	33892256
Ajugol,4TBDMS,isomer #15	CC1(O)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3830.9	Standard polar	33892256
Ajugol,4TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3655.7	Semi standard non polar	33892256
Ajugol,4TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3713.8	Standard non polar	33892256
Ajugol,4TBDMS,isomer #2	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3752.4	Standard polar	33892256
Ajugol,4TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3629.1	Semi standard non polar	33892256
Ajugol,4TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3723.5	Standard non polar	33892256
Ajugol,4TBDMS,isomer #3	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3756.4	Standard polar	33892256
Ajugol,4TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3640.7	Semi standard non polar	33892256
Ajugol,4TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3689.0	Standard non polar	33892256
Ajugol,4TBDMS,isomer #5	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3732.2	Standard polar	33892256
Ajugol,4TBDMS,isomer #6	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3644.5	Semi standard non polar	33892256
Ajugol,4TBDMS,isomer #6	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3660.0	Standard non polar	33892256
Ajugol,4TBDMS,isomer #6	CC1(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C2C=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3710.5	Standard polar	33892256
Ajugol,4TBDMS,isomer #9	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3657.5	Semi standard non polar	33892256
Ajugol,4TBDMS,isomer #9	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3749.5	Standard non polar	33892256
Ajugol,4TBDMS,isomer #9	CC1(O[Si](C)(C)C(C)(C)C)CC(O)C2C=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C21	3830.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8i-5329000000-986da19c3581a1ae94b0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (TBDMS_4_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ajugol GC-MS (TBDMS_4_14) - 70eV, Positive	Not Available	2021-11-03	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 - Ajugol 10V, Positive-QTOF	splash10-0uxr-0903000000-12aae0c9e37351fe24f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ajugol 20V, Positive-QTOF	splash10-0uxr-1902000000-9ce492af4911c8a0dd54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ajugol 40V, Positive-QTOF	splash10-0ldi-3900000000-daab06f529bef3a252df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ajugol 10V, Negative-QTOF	splash10-0002-0109000000-16d1aaaa674c00e4b4b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ajugol 20V, Negative-QTOF	splash10-00kk-3419000000-91dc33425d274089b7e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ajugol 40V, Negative-QTOF	splash10-0a4l-9511000000-0dea43990958b85a22f6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14355407

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ajugol (HMDB0248074)

MOL for HMDB0248074 (Ajugol)

3D MOL for HMDB0248074 (Ajugol)

3D SDF for HMDB0248074 (Ajugol)

3D-SDF for HMDB0248074 (Ajugol)

PDB for HMDB0248074 (Ajugol)

3D PDB for HMDB0248074 (Ajugol)

SMILES for HMDB0248074 (Ajugol)

INCHI for HMDB0248074 (Ajugol)

Structure for HMDB0248074 (Ajugol)

3D Structure for HMDB0248074 (Ajugol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra