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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:05:56 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038757

Secondary Accession Numbers

HMDB38757

Metabolite Identification

Common Name

Isolimocitrol 3-glucoside

Description

Isolimocitrol 3-glucoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isolimocitrol 3-glucoside has been detected, but not quantified in, citrus and lemons (Citrus limon). This could make isolimocitrol 3-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isolimocitrol 3-glucoside.

Structure

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


  Mrv0541 05061310372D          

 38 41  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0038757
     RDKit          3D
Isolimocitrol 3-glucoside
 64 67  0  0  0  0  0  0  0  0999 V2000
   -2.4042    5.0812   -4.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310372D          

 38 41  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038757

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3

> <INCHI_KEY>
AMJOONKCBORCKA-UHFFFAOYSA-N

> <FORMULA>
C24H26O14

> <MOLECULAR_WEIGHT>
538.4548

> <EXACT_MASS>
538.13225554

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
51.278243554745906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-0.3142837713333336

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.391321754239737

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441671131452989

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
126.68419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038757
     RDKit          3D
Isolimocitrol 3-glucoside
 64 67  0  0  0  0  0  0  0  0999 V2000
   -2.4042    5.0812   -4.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    4.8849   -3.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    3.7532   -2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    2.8320   -2.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.7340   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    1.4985   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    0.3383   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.2358    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.2859    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -1.8347    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -1.2455    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -0.2224    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -2.9349    1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -3.4349    1.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -3.5207    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -4.6334    3.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -4.4742    4.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -2.9808    2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -3.5987    3.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.8727    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.3255    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -1.8121    1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -0.2043    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    0.3045    0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -0.2593   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -0.9466    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -0.1742    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -0.9173    1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -2.0330    1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    0.4043   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -0.2766   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    0.2138   -1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.9738   -2.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    0.7067   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.8479   -2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    2.4383   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    3.5654   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    4.4642   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    4.2825   -4.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    5.0171   -3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    6.0910   -4.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    3.0197   -3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    1.0461   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604   -0.0656    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741   -0.4152    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    0.7722    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657   -3.0294    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -4.5776    4.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -3.4461    5.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -5.2155    5.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -3.5059    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -0.9997   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    0.6818    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -1.2940    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767   -0.2859    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -2.6491    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    1.4732   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    0.3169   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.8507   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.5606   -3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    1.7183   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.0674   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    2.3289   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    5.2764   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 23  7  2  0
 34 25  1  0
 20  9  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    8    9                                                       
CONECT    7   11   25                                                       
CONECT    8    4    6   19                                                  
CONECT    9    6   10   26                                                  
CONECT   10    5    9   33                                                  
CONECT   11    7   13   36                                                  
CONECT   12   14   15   20                                                  
CONECT   13   11   16   27                                                  
CONECT   14   12   21   28                                                  
CONECT   15   12   23   29                                                  
CONECT   16   13   17   30                                                  
CONECT   17   16   24   31                                                  
CONECT   18   21   22   32                                                  
CONECT   19    8   23   37                                                  
CONECT   20   12   22   37                                                  
CONECT   21   14   18   34                                                  
CONECT   22   18   20   35                                                  
CONECT   23   15   19   38                                                  
CONECT   24   17   36   38                                                  
CONECT   25    7                                                            
CONECT   26    9                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33    1   10                                                       
CONECT   34    2   21                                                       
CONECT   35    3   22                                                       
CONECT   36   11   24                                                       
CONECT   37   19   20                                                       
CONECT   38   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0038757
HETATM    1  C1  UNL     1      -2.404   5.081  -4.216  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.269   4.885  -3.425  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.221   3.753  -2.612  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.255   2.832  -2.569  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.147   1.734  -1.746  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.028   1.498  -0.939  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.040   0.338  -0.070  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.236  -0.236   0.116  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.411  -1.286   0.874  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.676  -1.835   1.027  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.741  -1.246   0.359  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.466  -0.222   1.003  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.889  -2.935   1.816  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.176  -3.435   1.927  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.846  -3.521   2.476  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.058  -4.633   3.275  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.367  -4.474   4.644  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.538  -2.981   2.339  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.547  -3.599   3.013  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.324  -1.873   1.545  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.074  -1.326   1.388  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.912  -1.812   1.961  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.038  -0.204   0.560  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.320   0.305   0.417  1.00  0.00           O  
HETATM   25  C17 UNL     1       2.216  -0.259  -0.550  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.154  -0.947   0.194  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.185  -0.174   0.707  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.052  -0.917   1.670  1.00  0.00           C  
HETATM   29  O10 UNL     1       5.661  -2.033   1.096  1.00  0.00           O  
HETATM   30  C20 UNL     1       5.025   0.404  -0.419  1.00  0.00           C  
HETATM   31  O11 UNL     1       6.228  -0.277  -0.510  1.00  0.00           O  
HETATM   32  C21 UNL     1       4.296   0.214  -1.739  1.00  0.00           C  
HETATM   33  O12 UNL     1       4.920   0.974  -2.694  1.00  0.00           O  
HETATM   34  C22 UNL     1       2.866   0.707  -1.462  1.00  0.00           C  
HETATM   35  O13 UNL     1       2.193   0.848  -2.684  1.00  0.00           O  
HETATM   36  C23 UNL     1      -0.032   2.438  -1.015  1.00  0.00           C  
HETATM   37  C24 UNL     1      -0.105   3.565  -1.839  1.00  0.00           C  
HETATM   38  O14 UNL     1       0.948   4.464  -1.855  1.00  0.00           O  
HETATM   39  H1  UNL     1      -2.498   4.283  -4.981  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.300   5.017  -3.561  1.00  0.00           H  
HETATM   41  H3  UNL     1      -2.442   6.091  -4.680  1.00  0.00           H  
HETATM   42  H4  UNL     1      -3.113   3.020  -3.194  1.00  0.00           H  
HETATM   43  H5  UNL     1      -2.994   1.046  -1.756  1.00  0.00           H  
HETATM   44  H6  UNL     1      -6.460  -0.066   0.524  1.00  0.00           H  
HETATM   45  H7  UNL     1      -5.574  -0.415   2.103  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.946   0.772   0.919  1.00  0.00           H  
HETATM   47  H9  UNL     1      -5.966  -3.029   1.456  1.00  0.00           H  
HETATM   48  H10 UNL     1      -4.468  -4.578   4.798  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.089  -3.446   5.011  1.00  0.00           H  
HETATM   50  H12 UNL     1      -2.861  -5.216   5.276  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.400  -3.506   3.140  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.657  -1.000  -1.187  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.724   0.682   1.225  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.501  -1.294   2.556  1.00  0.00           H  
HETATM   55  H17 UNL     1       5.877  -0.286   2.063  1.00  0.00           H  
HETATM   56  H18 UNL     1       5.999  -2.649   1.770  1.00  0.00           H  
HETATM   57  H19 UNL     1       5.222   1.473  -0.275  1.00  0.00           H  
HETATM   58  H20 UNL     1       7.003   0.317  -0.715  1.00  0.00           H  
HETATM   59  H21 UNL     1       4.279  -0.851  -2.038  1.00  0.00           H  
HETATM   60  H22 UNL     1       4.951   0.561  -3.590  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.035   1.718  -0.989  1.00  0.00           H  
HETATM   62  H24 UNL     1       2.179  -0.067  -3.082  1.00  0.00           H  
HETATM   63  H25 UNL     1       0.834   2.329  -0.400  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.884   5.276  -2.455  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   36
CONECT    7    8   23   23
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   13
CONECT   11   12
CONECT   12   44   45   46
CONECT   13   14   15   15
CONECT   14   47
CONECT   15   16   18
CONECT   16   17
CONECT   17   48   49   50
CONECT   18   19   20   20
CONECT   19   51
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25
CONECT   25   26   34   52
CONECT   26   27
CONECT   27   28   30   53
CONECT   28   29   54   55
CONECT   29   56
CONECT   30   31   32   57
CONECT   31   58
CONECT   32   33   34   59
CONECT   33   60
CONECT   34   35   61
CONECT   35   62
CONECT   36   37   37   63
CONECT   37   38
CONECT   38   64
END

HMDB0038757
     RDKit          3D
Isolimocitrol 3-glucoside
 64 67  0  0  0  0  0  0  0  0999 V2000
   -2.4042    5.0812   -4.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    4.8849   -3.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    3.7532   -2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    2.8320   -2.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.7340   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    1.4985   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    0.3383   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.2358    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.2859    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -1.8347    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -1.2455    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -0.2224    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -2.9349    1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -3.4349    1.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -3.5207    2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -4.6334    3.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -4.4742    4.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -2.9808    2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -3.5987    3.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.8727    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.3255    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -1.8121    1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -0.2043    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    0.3045    0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -0.2593   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -0.9466    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -0.1742    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -0.9173    1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -2.0330    1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    0.4043   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -0.2766   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    0.2138   -1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.9738   -2.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    0.7067   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.8479   -2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    2.4383   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    3.5654   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    4.4642   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    4.2825   -4.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    5.0171   -3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    6.0910   -4.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    3.0197   -3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    1.0461   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604   -0.0656    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741   -0.4152    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    0.7722    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657   -3.0294    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -4.5776    4.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -3.4461    5.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -5.2155    5.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -3.5059    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -0.9997   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    0.6818    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -1.2940    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767   -0.2859    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -2.6491    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    1.4732   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    0.3169   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.8507   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.5606   -3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    1.7183   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.0674   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    2.3289   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    5.2764   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 23  7  2  0
 34 25  1  0
 20  9  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 38 64  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₁₄

Average Molecular Weight

538.4548

Monoisotopic Molecular Weight

538.13225554

IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

InChI Identifier

InChI=1S/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3

InChI Key

AMJOONKCBORCKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
8-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
3'-hydroxyflavonoid
Flavone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Pyranone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Acetal
Organoheterocyclic compound
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038757)
Cytoplasm (HMDB: HMDB0038757)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038757)

Source

Exogenous

Food

Food (HMDB: HMDB0038757)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0038757)

Not Available

Nutrient (HMDB: HMDB0038757)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 225 °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	1.4 g/L	ALOGPS
logP	0.83	ALOGPS
logP	-0.31	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.68 m³·mol⁻¹	ChemAxon
Polarizability	51.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	223.965	31661259
DarkChem	[M-H]-	214.182	31661259
DeepCCS	[M+H]+	211.013	30932474
DeepCCS	[M-H]-	208.618	30932474
DeepCCS	[M-2H]-	241.501	30932474
DeepCCS	[M+Na]+	217.044	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.3	32859911
AllCCS	[M+NH4]+	221.8	32859911
AllCCS	[M+Na]+	222.3	32859911
AllCCS	[M-H]-	221.0	32859911
AllCCS	[M+Na-2H]-	222.4	32859911
AllCCS	[M+HCOO]-	224.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isolimocitrol 3-glucoside	COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	6118.8	Standard polar	33892256
Isolimocitrol 3-glucoside	COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	4493.9	Standard non polar	33892256
Isolimocitrol 3-glucoside	COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1	4731.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isolimocitrol 3-glucoside,1TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4535.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4601.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4555.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4551.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4563.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4541.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4535.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4333.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4428.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4432.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4358.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4363.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4403.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4402.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4349.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4358.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4418.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4348.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4341.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4354.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4344.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4396.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4381.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4379.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4378.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4357.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4363.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4434.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4180.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4280.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4269.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4279.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4255.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4253.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4276.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4191.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4259.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4227.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4260.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4209.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4249.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4229.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #22	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4253.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #23	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4277.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #24	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4285.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #25	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4287.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #26	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4196.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #27	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4226.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #28	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4228.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #29	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4219.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4226.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #30	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4220.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #31	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4297.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #32	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4177.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #33	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4238.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #34	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4232.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #35	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4195.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4201.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4225.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4203.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4217.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4202.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4216.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4102.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4143.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4147.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4132.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4153.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4127.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4140.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4136.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4186.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4207.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4192.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4119.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4180.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4123.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #22	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4101.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #23	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4130.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #24	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4153.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #25	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4202.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #26	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4156.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #27	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4151.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #28	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4193.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #29	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4153.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4093.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #30	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4208.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #31	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4106.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #32	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4120.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #33	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4149.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #34	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4139.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #35	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4113.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4121.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4154.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4130.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4162.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4134.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,4TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4147.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4085.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4116.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4120.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4146.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4117.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4107.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C	4159.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4075.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4109.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4069.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4144.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4068.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4139.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O	4074.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4095.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4078.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4091.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4076.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4119.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4149.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,5TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C	4116.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4772.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4818.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4838.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4848.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4832.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4801.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,1TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4794.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4827.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4876.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4861.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4863.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4869.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4886.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4882.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4847.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4860.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4902.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4844.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4837.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4847.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4854.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4823.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4845.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4837.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4829.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4833.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4844.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,2TBDMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4865.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4867.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #10	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4922.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #11	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4944.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #12	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4922.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #13	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4933.4	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #14	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4930.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #15	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4938.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #16	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4843.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #17	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4908.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #18	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4919.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #19	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4906.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4884.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #20	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4924.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #21	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4940.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #22	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4922.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #23	COC1=CC=C(C2=C(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)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4982.7	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #24	COC1=CC=C(C2=C(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)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4973.5	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #25	COC1=CC=C(C2=C(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)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4978.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #26	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4866.8	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #27	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4908.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #28	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4908.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #29	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4926.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4907.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #30	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4923.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #31	COC1=CC=C(C2=C(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)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O	4964.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #32	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4856.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #33	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4918.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #34	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O	4932.9	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #35	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O	4845.1	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4894.0	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4885.6	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4902.2	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4918.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #8	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4913.3	Semi standard non polar	33892256
Isolimocitrol 3-glucoside,3TBDMS,isomer #9	COC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C(OC)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4897.0	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 - Isolimocitrol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9300450000-8d12e63d91705ff8d62c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-014i-6300019000-561b05cda0678472a318	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolimocitrol 3-glucoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	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 - Isolimocitrol 3-glucoside 10V, Positive-QTOF	splash10-004r-0108090000-913549138b6e653d691c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 20V, Positive-QTOF	splash10-004i-0109010000-898d9b30dfae8ff85b51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 40V, Positive-QTOF	splash10-03di-1309000000-9b98a5549857e6e0eae0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 10V, Negative-QTOF	splash10-002r-1105190000-9dbec78f3117646bcc46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 20V, Negative-QTOF	splash10-0a6r-1009120000-ee15cd4ddd2ca0df9a67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 40V, Negative-QTOF	splash10-0a4i-2209000000-5f17ee5c0685991292c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 10V, Positive-QTOF	splash10-004i-0009020000-f95d09e9312255a29519	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 20V, Positive-QTOF	splash10-0050-0009090000-ba565a16cc53c923295e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 40V, Positive-QTOF	splash10-004i-0009000000-840f35dc477cf664529d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 10V, Negative-QTOF	splash10-000i-0000090000-ae8bc1a878200268b58c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 20V, Negative-QTOF	splash10-000i-0005090000-e38ac45f62513e75363f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolimocitrol 3-glucoside 40V, Negative-QTOF	splash10-00di-0009000000-d63ab1814ae83071b043	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018171

KNApSAcK ID

C00005787

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

73981627

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isolimocitrol 3-glucoside (HMDB0038757)

MOL for HMDB0038757 (Isolimocitrol 3-glucoside)

3D MOL for HMDB0038757 (Isolimocitrol 3-glucoside)

3D SDF for HMDB0038757 (Isolimocitrol 3-glucoside)

3D-SDF for HMDB0038757 (Isolimocitrol 3-glucoside)

PDB for HMDB0038757 (Isolimocitrol 3-glucoside)

3D PDB for HMDB0038757 (Isolimocitrol 3-glucoside)

SMILES for HMDB0038757 (Isolimocitrol 3-glucoside)

INCHI for HMDB0038757 (Isolimocitrol 3-glucoside)

Structure for HMDB0038757 (Isolimocitrol 3-glucoside)

3D Structure for HMDB0038757 (Isolimocitrol 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra