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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:32 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030872

Secondary Accession Numbers

HMDB30872

Metabolite Identification

Common Name

Gentioside

Description

Gentioside belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review a small amount of articles have been published on Gentioside.

Structure

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

  Mrv1652309272007402D          

 39 43  0  0  0  0            999 V2000
 9998.980310000.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.118310001.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.266710001.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.409410000.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.836610002.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.265910000.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9796 9999.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5482 9998.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5482 9997.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9796 9996.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.265910003.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.693210002.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.693210001.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.548710002.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.834110002.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.834110001.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.548610001.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.265210002.6910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.550710002.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.550710001.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.265210001.0410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.979710001.4534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.979710002.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.9782 9998.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.2637 9998.5659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.2637 9997.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10004.6927 9998.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
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 32 13  1  6  0  0  0
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 29  5  1  1  0  0  0
 37 10  1  1  0  0  0
 36  9  1  6  0  0  0
 35  8  1  1  0  0  0
 34  7  1  6  0  0  0
M  END

HMDB0030872
     RDKit          3D
Gentioside
 67 71  0  0  0  0  0  0  0  0999 V2000
   10.0152    1.8424    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173    0.5771    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2204   -1.2675   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 39 67  1  0
M  END

  Mrv1652309272007402D          

 39 43  0  0  0  0            999 V2000
 9998.980310000.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.118310001.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.409410000.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 12  1  1  0  0  0
 32 13  1  6  0  0  0
 31  6  1  1  0  0  0
 29  5  1  1  0  0  0
 37 10  1  1  0  0  0
 36  9  1  6  0  0  0
 35  8  1  1  0  0  0
 34  7  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0030872

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2OC3=C(C(O)=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O14/c1-34-9-2-3-14-11(4-9)18(28)17-12(26)5-10(6-15(17)38-14)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3/t13-,16-,19+,20-,21+,22-,23-,24+,25-/m1/s1

> <INCHI_KEY>
DNIDCQUDANKQTL-ILFMMJCVSA-N

> <FORMULA>
C25H28O14

> <MOLECULAR_WEIGHT>
552.485

> <EXACT_MASS>
552.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.50330564046983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-7-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.5637304856666664

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.922686402584528

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.280836771604163

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
125.83649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-7-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030872
     RDKit          3D
Gentioside
 67 71  0  0  0  0  0  0  0  0999 V2000
   10.0152    1.8424    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173    0.5771    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291    0.0882    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905   -1.1613    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -1.6297   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.8350    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -1.2675   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -0.5569   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.0745   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -0.3905   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.9653   -1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -0.4851   -1.4422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4704   -1.3921   -0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -0.9927   -0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5537   -2.1135    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948   -1.9284    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591   -0.8544    0.9660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8430   -1.2562    2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -0.2088    2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455    1.1575    2.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7888    1.4381    2.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    1.3820    0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2434    2.1760    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -0.0336    0.2820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2997   -0.0574   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.8523   -2.0833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5701    0.4813   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -1.4468   -3.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9375   -2.6825   -2.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.4949   -2.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5894    0.7568   -3.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.8540   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    1.3731    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    2.6377    0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.6878    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600    1.1965    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    2.3499    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4157    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6020    0.8779    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    1.8942    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5821    2.5955    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    2.0664    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5585   -1.7901    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -2.6174   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -2.0744   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    0.5286   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -0.0307   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -2.9985   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -2.4590    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -0.2416    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6323   -0.2870    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647   -0.2895    3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7532    1.8883    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    2.3923    3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.7574    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7490    1.6811   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498   -0.3711    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -0.9313   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -1.4380   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.5430   -3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -1.5762   -4.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -2.9918   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.8211   -3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    1.4681   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    1.4626   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    3.1763    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    1.8509    1.5373 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  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 10 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39  3  1  0
 38  6  1  0
 35  8  1  0
 30 12  1  0
 24 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  9 45  1  0
 12 46  1  1
 14 47  1  1
 15 48  1  0
 15 49  1  0
 17 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  6
 23 56  1  0
 24 57  1  1
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  6
 29 62  1  0
 30 63  1  6
 31 64  1  0
 32 65  1  0
 34 66  1  0
 39 67  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8664.7638667.070   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8659.4218668.610   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8657.8318669.530   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8667.4318667.070   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8670.0958671.690   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8672.7638667.070   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8674.0958666.301   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8671.4238664.761   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8671.4238661.681   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8674.0958660.141   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8672.7638673.230   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8675.4278671.690   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8675.4278668.610   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8662.0918671.690   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8660.7578670.920   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8660.7578669.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8662.0918668.610   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.7618670.920   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8667.4288671.690   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8667.4288668.609   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.7618669.380   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8664.7608671.690   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8663.4278670.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8663.4278669.380   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8664.7608668.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.0948669.380   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8666.0948670.920   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.7628671.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8671.4288670.920   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8671.4288669.380   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8672.7628668.610   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8674.0958669.380   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8674.0958670.920   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8674.0938664.760   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8672.7598663.990   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8672.7598662.449   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8674.0938661.680   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8675.4268662.449   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0    8675.4268663.990   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2    3   16                                                       
CONECT    3    2                                                            
CONECT    4   20                                                            
CONECT    5   18   29                                                       
CONECT    6    7   31                                                       
CONECT    7    6   34                                                       
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   37                                                            
CONECT   11   28                                                            
CONECT   12   33                                                            
CONECT   13   32                                                            
CONECT   14   15   23                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17    2                                                  
CONECT   17   16   24                                                       
CONECT   18   19   21    5                                                  
CONECT   19   18   27                                                       
CONECT   20   21    4   26                                                  
CONECT   21   20   18                                                       
CONECT   22   23   27                                                       
CONECT   23   24   22   14                                                  
CONECT   24   23   25   17                                                  
CONECT   25   24   26    1                                                  
CONECT   26   25   27   20                                                  
CONECT   27   26   22   19                                                  
CONECT   28   29   33   11                                                  
CONECT   29   28   30    5                                                  
CONECT   30   29   31                                                       
CONECT   31   32   30    6                                                  
CONECT   32   31   33   13                                                  
CONECT   33   28   32   12                                                  
CONECT   34   35   39    7                                                  
CONECT   35   34   36    8                                                  
CONECT   36   35   37    9                                                  
CONECT   37   36   38   10                                                  
CONECT   38   37   39                                                       
CONECT   39   34   38                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0030872
HETATM    1  C1  UNL     1      10.015   1.842   2.068  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.917   0.577   1.466  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.729   0.088   0.971  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.690  -1.161   0.390  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.488  -1.630  -0.099  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.361  -0.835   0.007  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.220  -1.267  -0.452  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.101  -0.557  -0.382  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.927  -1.075  -0.886  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.731  -0.390  -0.846  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.620  -0.965  -1.362  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.691  -0.485  -1.442  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.470  -1.392  -0.699  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.814  -0.993  -0.666  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.554  -2.113   0.017  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.895  -1.928   0.200  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.259  -0.854   0.966  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.843  -1.256   2.188  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.537  -0.209   2.776  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.046   1.158   2.367  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.789   1.438   2.845  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.164   1.382   0.861  1.00  0.00           C  
HETATM   23  O8  UNL     1      -7.243   2.176   0.532  1.00  0.00           O  
HETATM   24  C16 UNL     1      -6.318  -0.034   0.282  1.00  0.00           C  
HETATM   25  O9  UNL     1      -6.300  -0.057  -1.084  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.351  -0.852  -2.083  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.570   0.481  -2.421  1.00  0.00           O  
HETATM   28  C18 UNL     1      -2.282  -1.447  -3.013  1.00  0.00           C  
HETATM   29  O11 UNL     1      -1.937  -2.682  -2.426  1.00  0.00           O  
HETATM   30  C19 UNL     1      -1.102  -0.495  -2.912  1.00  0.00           C  
HETATM   31  O12 UNL     1      -1.589   0.757  -3.296  1.00  0.00           O  
HETATM   32  C20 UNL     1       1.706   0.854  -0.282  1.00  0.00           C  
HETATM   33  C21 UNL     1       2.891   1.373   0.226  1.00  0.00           C  
HETATM   34  O13 UNL     1       2.881   2.638   0.802  1.00  0.00           O  
HETATM   35  C22 UNL     1       4.084   0.688   0.184  1.00  0.00           C  
HETATM   36  C23 UNL     1       5.260   1.197   0.685  1.00  0.00           C  
HETATM   37  O14 UNL     1       5.275   2.350   1.216  1.00  0.00           O  
HETATM   38  C24 UNL     1       6.397   0.416   0.587  1.00  0.00           C  
HETATM   39  C25 UNL     1       7.602   0.878   1.074  1.00  0.00           C  
HETATM   40  H1  UNL     1       9.491   1.894   3.047  1.00  0.00           H  
HETATM   41  H2  UNL     1       9.582   2.596   1.347  1.00  0.00           H  
HETATM   42  H3  UNL     1      11.091   2.066   2.207  1.00  0.00           H  
HETATM   43  H4  UNL     1       9.558  -1.790   0.300  1.00  0.00           H  
HETATM   44  H5  UNL     1       7.445  -2.617  -0.562  1.00  0.00           H  
HETATM   45  H6  UNL     1       2.997  -2.074  -1.328  1.00  0.00           H  
HETATM   46  H7  UNL     1      -0.752   0.529  -1.024  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.856  -0.031  -0.132  1.00  0.00           H  
HETATM   48  H9  UNL     1      -3.457  -2.999  -0.683  1.00  0.00           H  
HETATM   49  H10 UNL     1      -3.029  -2.459   0.938  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.387  -0.242   1.284  1.00  0.00           H  
HETATM   51  H12 UNL     1      -7.632  -0.287   2.635  1.00  0.00           H  
HETATM   52  H13 UNL     1      -6.365  -0.290   3.869  1.00  0.00           H  
HETATM   53  H14 UNL     1      -6.753   1.888   2.826  1.00  0.00           H  
HETATM   54  H15 UNL     1      -4.738   2.392   3.087  1.00  0.00           H  
HETATM   55  H16 UNL     1      -5.193   1.757   0.484  1.00  0.00           H  
HETATM   56  H17 UNL     1      -7.749   1.681  -0.182  1.00  0.00           H  
HETATM   57  H18 UNL     1      -7.350  -0.371   0.602  1.00  0.00           H  
HETATM   58  H19 UNL     1      -6.669  -0.931  -1.372  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.256  -1.438  -2.271  1.00  0.00           H  
HETATM   60  H21 UNL     1      -4.252   0.543  -3.133  1.00  0.00           H  
HETATM   61  H22 UNL     1      -2.655  -1.576  -4.029  1.00  0.00           H  
HETATM   62  H23 UNL     1      -1.071  -2.992  -2.786  1.00  0.00           H  
HETATM   63  H24 UNL     1      -0.258  -0.821  -3.521  1.00  0.00           H  
HETATM   64  H25 UNL     1      -1.382   1.468  -2.643  1.00  0.00           H  
HETATM   65  H26 UNL     1       0.794   1.463  -0.212  1.00  0.00           H  
HETATM   66  H27 UNL     1       2.025   3.176   0.854  1.00  0.00           H  
HETATM   67  H28 UNL     1       7.679   1.851   1.537  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   38
CONECT    7    8
CONECT    8    9    9   35
CONECT    9   10   45
CONECT   10   11   32   32
CONECT   11   12
CONECT   12   13   30   46
CONECT   13   14
CONECT   14   15   26   47
CONECT   15   16   48   49
CONECT   16   17
CONECT   17   18   24   50
CONECT   18   19
CONECT   19   20   51   52
CONECT   20   21   22   53
CONECT   21   54
CONECT   22   23   24   55
CONECT   23   56
CONECT   24   25   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   30   61
CONECT   29   62
CONECT   30   31   63
CONECT   31   64
CONECT   32   33   65
CONECT   33   34   35   35
CONECT   34   66
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   39
CONECT   39   67
END

HMDB0030872
     RDKit          3D
Gentioside
 67 71  0  0  0  0  0  0  0  0999 V2000
   10.0152    1.8424    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173    0.5771    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291    0.0882    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905   -1.1613    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -1.6297   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.8350    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -1.2675   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -0.5569   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -1.0745   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -0.3905   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.9653   -1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -0.4851   -1.4422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4704   -1.3921   -0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -0.9927   -0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5537   -2.1135    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948   -1.9284    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591   -0.8544    0.9660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8430   -1.2562    2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -0.2088    2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455    1.1575    2.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7888    1.4381    2.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    1.3820    0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2434    2.1760    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -0.0336    0.2820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2997   -0.0574   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.8523   -2.0833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5701    0.4813   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -1.4468   -3.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9375   -2.6825   -2.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.4949   -2.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5894    0.7568   -3.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.8540   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    1.3731    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    2.6377    0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.6878    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600    1.1965    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    2.3499    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.4157    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6020    0.8779    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    1.8942    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5821    2.5955    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    2.0664    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5585   -1.7901    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -2.6174   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -2.0744   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    0.5286   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -0.0307   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -2.9985   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -2.4590    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -0.2416    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6323   -0.2870    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647   -0.2895    3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7532    1.8883    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    2.3923    3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.7574    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7490    1.6811   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498   -0.3711    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -0.9313   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -1.4380   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.5430   -3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -1.5762   -4.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -2.9918   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.8211   -3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    1.4681   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    1.4626   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    3.1763    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    1.8509    1.5373 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  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 10 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39  3  1  0
 38  6  1  0
 35  8  1  0
 30 12  1  0
 24 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  9 45  1  0
 12 46  1  1
 14 47  1  1
 15 48  1  0
 15 49  1  0
 17 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  6
 23 56  1  0
 24 57  1  1
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  6
 29 62  1  0
 30 63  1  6
 31 64  1  0
 32 65  1  0
 34 66  1  0
 39 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-7-methoxy-3-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-9H-xanthen-9-one	HMDB
1-Hydroxy-7-methoxy-3-[(6-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-9H-xanthen-9-one	HMDB
Isogentisin 3-O-primeveroside	HMDB

Chemical Formula

C₂₅H₂₈O₁₄

Average Molecular Weight

552.485

Monoisotopic Molecular Weight

552.147905582

IUPAC Name

1-hydroxy-7-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one

Traditional Name

1-hydroxy-7-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}xanthen-9-one

CAS Registry Number

529-48-6

SMILES

COC1=CC=C2OC3=C(C(O)=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C3)C(=O)C2=C1

InChI Identifier

InChI=1S/C25H28O14/c1-34-9-2-3-14-11(4-9)18(28)17-12(26)5-10(6-15(17)38-14)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3/t13-,16-,19+,20-,21+,22-,23-,24+,25-/m1/s1

InChI Key

DNIDCQUDANKQTL-ILFMMJCVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Ether
Acetal
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	278 - 279 °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	3.44 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	-0.56	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.84 m³·mol⁻¹	ChemAxon
Polarizability	53.5 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	213.45	30932474
DeepCCS	[M-H]-	211.797	30932474
DeepCCS	[M-2H]-	245.832	30932474
DeepCCS	[M+Na]+	219.607	30932474
AllCCS	[M+H]+	222.1	32859911
AllCCS	[M+H-H2O]+	220.6	32859911
AllCCS	[M+NH4]+	223.4	32859911
AllCCS	[M+Na]+	223.8	32859911
AllCCS	[M-H]-	215.2	32859911
AllCCS	[M+Na-2H]-	216.8	32859911
AllCCS	[M+HCOO]-	218.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gentioside	COC1=CC=C2OC3=C(C(O)=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C3)C(=O)C2=C1	5007.4	Standard polar	33892256
Gentioside	COC1=CC=C2OC3=C(C(O)=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C3)C(=O)C2=C1	4554.3	Standard non polar	33892256
Gentioside	COC1=CC=C2OC3=C(C(O)=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C3)C(=O)C2=C1	5162.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gentioside,1TMS,isomer #1	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4721.3	Semi standard non polar	33892256
Gentioside,1TMS,isomer #2	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4674.8	Semi standard non polar	33892256
Gentioside,1TMS,isomer #3	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4652.9	Semi standard non polar	33892256
Gentioside,1TMS,isomer #4	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4662.5	Semi standard non polar	33892256
Gentioside,1TMS,isomer #5	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4678.8	Semi standard non polar	33892256
Gentioside,1TMS,isomer #6	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4647.7	Semi standard non polar	33892256
Gentioside,1TMS,isomer #7	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4670.8	Semi standard non polar	33892256
Gentioside,2TMS,isomer #1	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4587.2	Semi standard non polar	33892256
Gentioside,2TMS,isomer #10	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4516.3	Semi standard non polar	33892256
Gentioside,2TMS,isomer #11	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4549.9	Semi standard non polar	33892256
Gentioside,2TMS,isomer #12	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4550.8	Semi standard non polar	33892256
Gentioside,2TMS,isomer #13	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4515.5	Semi standard non polar	33892256
Gentioside,2TMS,isomer #14	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4481.8	Semi standard non polar	33892256
Gentioside,2TMS,isomer #15	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4506.8	Semi standard non polar	33892256
Gentioside,2TMS,isomer #16	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4531.8	Semi standard non polar	33892256
Gentioside,2TMS,isomer #17	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4497.1	Semi standard non polar	33892256
Gentioside,2TMS,isomer #18	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4528.6	Semi standard non polar	33892256
Gentioside,2TMS,isomer #19	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4537.7	Semi standard non polar	33892256
Gentioside,2TMS,isomer #2	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4554.4	Semi standard non polar	33892256
Gentioside,2TMS,isomer #20	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4534.6	Semi standard non polar	33892256
Gentioside,2TMS,isomer #21	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4536.2	Semi standard non polar	33892256
Gentioside,2TMS,isomer #3	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4561.5	Semi standard non polar	33892256
Gentioside,2TMS,isomer #4	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4571.5	Semi standard non polar	33892256
Gentioside,2TMS,isomer #5	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4528.3	Semi standard non polar	33892256
Gentioside,2TMS,isomer #6	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4563.8	Semi standard non polar	33892256
Gentioside,2TMS,isomer #7	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4550.4	Semi standard non polar	33892256
Gentioside,2TMS,isomer #8	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4548.4	Semi standard non polar	33892256
Gentioside,2TMS,isomer #9	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4556.2	Semi standard non polar	33892256
Gentioside,3TMS,isomer #1	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4473.8	Semi standard non polar	33892256
Gentioside,3TMS,isomer #10	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4455.5	Semi standard non polar	33892256
Gentioside,3TMS,isomer #11	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4420.6	Semi standard non polar	33892256
Gentioside,3TMS,isomer #12	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4451.6	Semi standard non polar	33892256
Gentioside,3TMS,isomer #13	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4461.2	Semi standard non polar	33892256
Gentioside,3TMS,isomer #14	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4457.1	Semi standard non polar	33892256
Gentioside,3TMS,isomer #15	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4450.0	Semi standard non polar	33892256
Gentioside,3TMS,isomer #16	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4502.4	Semi standard non polar	33892256
Gentioside,3TMS,isomer #17	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4455.1	Semi standard non polar	33892256
Gentioside,3TMS,isomer #18	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4407.7	Semi standard non polar	33892256
Gentioside,3TMS,isomer #19	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4451.1	Semi standard non polar	33892256
Gentioside,3TMS,isomer #2	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4472.8	Semi standard non polar	33892256
Gentioside,3TMS,isomer #20	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4462.8	Semi standard non polar	33892256
Gentioside,3TMS,isomer #21	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4413.4	Semi standard non polar	33892256
Gentioside,3TMS,isomer #22	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4459.1	Semi standard non polar	33892256
Gentioside,3TMS,isomer #23	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4461.1	Semi standard non polar	33892256
Gentioside,3TMS,isomer #24	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4460.9	Semi standard non polar	33892256
Gentioside,3TMS,isomer #25	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4452.5	Semi standard non polar	33892256
Gentioside,3TMS,isomer #26	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4451.6	Semi standard non polar	33892256
Gentioside,3TMS,isomer #27	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4400.2	Semi standard non polar	33892256
Gentioside,3TMS,isomer #28	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4452.5	Semi standard non polar	33892256
Gentioside,3TMS,isomer #29	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4405.2	Semi standard non polar	33892256
Gentioside,3TMS,isomer #3	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4475.5	Semi standard non polar	33892256
Gentioside,3TMS,isomer #30	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4413.6	Semi standard non polar	33892256
Gentioside,3TMS,isomer #31	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4399.4	Semi standard non polar	33892256
Gentioside,3TMS,isomer #32	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4437.1	Semi standard non polar	33892256
Gentioside,3TMS,isomer #33	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4438.5	Semi standard non polar	33892256
Gentioside,3TMS,isomer #34	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4429.3	Semi standard non polar	33892256
Gentioside,3TMS,isomer #35	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4477.1	Semi standard non polar	33892256
Gentioside,3TMS,isomer #4	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4444.7	Semi standard non polar	33892256
Gentioside,3TMS,isomer #5	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4468.2	Semi standard non polar	33892256
Gentioside,3TMS,isomer #6	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4476.2	Semi standard non polar	33892256
Gentioside,3TMS,isomer #7	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4461.2	Semi standard non polar	33892256
Gentioside,3TMS,isomer #8	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4438.3	Semi standard non polar	33892256
Gentioside,3TMS,isomer #9	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4448.3	Semi standard non polar	33892256
Gentioside,4TMS,isomer #1	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4448.1	Semi standard non polar	33892256
Gentioside,4TMS,isomer #10	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4399.5	Semi standard non polar	33892256
Gentioside,4TMS,isomer #11	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4413.2	Semi standard non polar	33892256
Gentioside,4TMS,isomer #12	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4385.2	Semi standard non polar	33892256
Gentioside,4TMS,isomer #13	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4408.8	Semi standard non polar	33892256
Gentioside,4TMS,isomer #14	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4393.8	Semi standard non polar	33892256
Gentioside,4TMS,isomer #15	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4396.4	Semi standard non polar	33892256
Gentioside,4TMS,isomer #16	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4375.3	Semi standard non polar	33892256
Gentioside,4TMS,isomer #17	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4396.6	Semi standard non polar	33892256
Gentioside,4TMS,isomer #18	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4389.4	Semi standard non polar	33892256
Gentioside,4TMS,isomer #19	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4380.5	Semi standard non polar	33892256
Gentioside,4TMS,isomer #2	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4418.1	Semi standard non polar	33892256
Gentioside,4TMS,isomer #20	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4421.2	Semi standard non polar	33892256
Gentioside,4TMS,isomer #21	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4430.8	Semi standard non polar	33892256
Gentioside,4TMS,isomer #22	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4388.5	Semi standard non polar	33892256
Gentioside,4TMS,isomer #23	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4438.9	Semi standard non polar	33892256
Gentioside,4TMS,isomer #24	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4388.5	Semi standard non polar	33892256
Gentioside,4TMS,isomer #25	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4391.9	Semi standard non polar	33892256
Gentioside,4TMS,isomer #26	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4378.0	Semi standard non polar	33892256
Gentioside,4TMS,isomer #27	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4402.2	Semi standard non polar	33892256
Gentioside,4TMS,isomer #28	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4399.7	Semi standard non polar	33892256
Gentioside,4TMS,isomer #29	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4391.9	Semi standard non polar	33892256
Gentioside,4TMS,isomer #3	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4389.0	Semi standard non polar	33892256
Gentioside,4TMS,isomer #30	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4434.0	Semi standard non polar	33892256
Gentioside,4TMS,isomer #31	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4380.8	Semi standard non polar	33892256
Gentioside,4TMS,isomer #32	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4380.3	Semi standard non polar	33892256
Gentioside,4TMS,isomer #33	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4375.9	Semi standard non polar	33892256
Gentioside,4TMS,isomer #34	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4378.2	Semi standard non polar	33892256
Gentioside,4TMS,isomer #35	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C(=O)C2=C1	4412.4	Semi standard non polar	33892256
Gentioside,4TMS,isomer #4	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4411.4	Semi standard non polar	33892256
Gentioside,4TMS,isomer #5	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4420.3	Semi standard non polar	33892256
Gentioside,4TMS,isomer #6	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4396.4	Semi standard non polar	33892256
Gentioside,4TMS,isomer #7	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4418.1	Semi standard non polar	33892256
Gentioside,4TMS,isomer #8	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4417.1	Semi standard non polar	33892256
Gentioside,4TMS,isomer #9	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	4409.8	Semi standard non polar	33892256
Gentioside,1TBDMS,isomer #1	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	4938.5	Semi standard non polar	33892256
Gentioside,1TBDMS,isomer #2	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4904.1	Semi standard non polar	33892256
Gentioside,1TBDMS,isomer #3	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4880.4	Semi standard non polar	33892256
Gentioside,1TBDMS,isomer #4	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4880.4	Semi standard non polar	33892256
Gentioside,1TBDMS,isomer #5	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4896.1	Semi standard non polar	33892256
Gentioside,1TBDMS,isomer #6	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4870.4	Semi standard non polar	33892256
Gentioside,1TBDMS,isomer #7	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	4894.6	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #1	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5035.2	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #10	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4957.8	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #11	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	4983.6	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #12	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4990.8	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #13	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4957.2	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #14	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4937.4	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #15	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	4955.2	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #16	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4960.6	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #17	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4938.6	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #18	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	4965.2	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #19	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4960.3	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #2	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5011.0	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #20	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	4961.2	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #21	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	4968.8	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #3	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5012.4	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #4	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5011.9	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #5	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	4984.5	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #6	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5008.6	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #7	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4981.1	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #8	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4982.0	Semi standard non polar	33892256
Gentioside,2TBDMS,isomer #9	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	4979.0	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #1	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5125.1	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #10	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5112.2	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #11	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5101.5	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #12	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5114.1	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #13	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5103.5	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #14	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5105.6	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #15	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5097.1	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #16	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5093.8	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #17	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5068.2	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #18	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5045.3	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #19	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5058.8	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #2	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5134.6	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #20	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5069.9	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #21	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5052.8	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #22	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5068.7	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #23	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5060.0	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #24	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5068.9	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #25	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5060.3	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #26	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5060.7	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #27	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5040.3	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #28	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5060.0	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #29	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5044.1	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #3	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5132.1	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #30	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5058.6	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #31	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5038.2	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #32	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C(=O)C2=C1	5034.6	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #33	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5045.0	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #34	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5035.7	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #35	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2=C1	5058.1	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #4	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5117.7	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #5	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5132.4	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #6	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5132.7	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #7	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5126.3	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #8	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5113.1	Semi standard non polar	33892256
Gentioside,3TBDMS,isomer #9	COC1=CC=C2OC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	5121.8	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 - Gentioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-4462690000-d79412ed742060673081	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS ("Gentioside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentioside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Gentioside 10V, Positive-QTOF	splash10-0pbi-0090160000-5bcdb7eeb661a73ce0a3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 20V, Positive-QTOF	splash10-0a4i-0090100000-0579a6fb8b6da878a383	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 40V, Positive-QTOF	splash10-0a4l-0390000000-77c76168bcf8778fa273	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 10V, Negative-QTOF	splash10-0zgi-1580290000-631c4e42c7e137759ced	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 20V, Negative-QTOF	splash10-0a59-1590010000-1c4406358012ad4cc25b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 40V, Negative-QTOF	splash10-0a4i-3290000000-d6d04e3375d6681476ea	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 10V, Negative-QTOF	splash10-0pb9-0090160000-0b561eee7869167aafe6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 20V, Negative-QTOF	splash10-0a4i-2190700000-309d0dda416e0d0eb5f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 40V, Negative-QTOF	splash10-0aor-3190000000-9ccd82126b8bac744a9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 10V, Positive-QTOF	splash10-0a4i-0090330000-9ae35e195219b8f9ad49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 20V, Positive-QTOF	splash10-0a4i-0190000000-5094700d01f86af3bd52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentioside 40V, Positive-QTOF	splash10-052b-2951100000-c22d1a618a969b6379be	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Not Available

KNApSAcK ID

C00030375

Chemspider ID

74854309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101304453

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

Amakura Y, Yoshimura M, Morimoto S, Yoshida T, Tada A, Ito Y, Yamazaki T, Sugimoto N, Akiyama H: Chromatographic Evaluation and Characterization of Components of Gentian Root Extract Used as Food Additives. Chem Pharm Bull (Tokyo). 2016;64(1):78-82. doi: 10.1248/cpb.c15-00776. [PubMed:26726749 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Gentioside (HMDB0030872)

MOL for HMDB0030872 (Gentioside)

3D MOL for HMDB0030872 (Gentioside)

3D SDF for HMDB0030872 (Gentioside)

3D-SDF for HMDB0030872 (Gentioside)

PDB for HMDB0030872 (Gentioside)

3D PDB for HMDB0030872 (Gentioside)

SMILES for HMDB0030872 (Gentioside)

INCHI for HMDB0030872 (Gentioside)

Structure for HMDB0030872 (Gentioside)

3D Structure for HMDB0030872 (Gentioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra