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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:19 UTC

Update Date

2022-03-07 02:52:58 UTC

HMDB ID

HMDB0031448

Secondary Accession Numbers

HMDB31448

Metabolite Identification

Common Name

Glycosides

Description

Glycosides, also known as ouabain or acocantherin, belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Glycosides is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241221122D          

 41 46  0  0  1  0            999 V2000
    5.8429    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 14  1  6  0  0  0
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  9 18  1  0  0  0  0
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 13 26  1  0  0  0  0
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 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 20 35  1  1  0  0  0
 12 36  1  6  0  0  0
 36 37  1  0  0  0  0
 11 38  1  1  0  0  0
  5 39  1  1  0  0  0
  4 40  1  1  0  0  0
  3 41  1  1  0  0  0
M  END

HMDB0031448
     RDKit          3D
Glycosides
 85 90  0  0  0  0  0  0  0  0999 V2000
    4.8901    0.7348    2.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.2388    2.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5623   -1.3478    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -1.0524    0.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8423   -0.5482    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -1.3530   -0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9683   -1.8882    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -1.7896    0.6005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1312   -2.7193   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -0.4335    0.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5076    0.5906    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.4192    2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -0.3236   -0.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2897   -0.8147    0.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2205   -2.2362    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -0.4961    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2956    0.2011   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3080   -0.7403   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1983    0.9509   -1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5073   -0.1000   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9319    1.3620   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    1.1883   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -0.2718   -1.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0800   -0.9841   -2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -0.7617   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -0.2386   -0.6930 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2742   -0.8604   -1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -0.1779    0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9845   -1.4180    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 35 79  1  0
 36 80  1  6
 37 81  1  0
 38 82  1  6
 39 83  1  0
 40 84  1  6
 41 85  1  0
M  END


  Mrv0541 02241221122D          

 41 46  0  0  1  0            999 V2000
    5.8429    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4672    2.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    3.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    3.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 17 19  1  1  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 24 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 20 35  1  1  0  0  0
 12 36  1  6  0  0  0
 36 37  1  0  0  0  0
 11 38  1  1  0  0  0
  5 39  1  1  0  0  0
  4 40  1  1  0  0  0
  3 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0031448

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15+,16+,17-,18-,19+,21-,22-,23-,24-,25+,26-,27-,28-,29-/m1/s1

> <INCHI_KEY>
LPMXVESGRSUGHW-NZMIQZKWSA-N

> <FORMULA>
C29H44O12

> <MOLECULAR_WEIGHT>
584.6525

> <EXACT_MASS>
584.283276872

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
60.53213023649014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2R,3S,5S,7R,10R,11R,14S,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-2.7818058896666673

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210394291601636

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446894362235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8503841755458543

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
140.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2R,3S,5S,7R,10R,11R,14S,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031448
     RDKit          3D
Glycosides
 85 90  0  0  0  0  0  0  0  0999 V2000
    4.8901    0.7348    2.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.2388    2.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5623   -1.3478    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -1.0524    0.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8423   -0.5482    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -1.3530   -0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9683   -1.8882    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -1.7896    0.6005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1312   -2.7193   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -0.4335    0.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5076    0.5906    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.4192    2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -0.3236   -0.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2897   -0.8147    0.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2205   -2.2362    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -0.4961    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    0.8685    0.2147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3723    1.8292    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    1.2994   -0.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4642    0.4060   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2956    0.2011   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3080   -0.7403   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2755   -1.1905   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033   -1.1138    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9356   -0.4040    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    1.9784   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    2.2471   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    0.9509   -1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5073   -0.1000   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    1.0343   -0.7038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9319    1.3620   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    1.1883   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -0.2718   -1.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0800   -0.9841   -2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -0.7617   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -0.2386   -0.6930 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2742   -0.8604   -1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -0.1779    0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9845   -1.4180    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    0.4669    1.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3230    0.3777    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.2289    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    1.3190    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    1.4548    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -0.4774    3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -2.0597   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -2.2620   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -1.3627    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -2.9704    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -1.9879    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -3.6330    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    1.6373    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.6979    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -0.2054    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -1.0220   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -0.5725    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -2.6416    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -0.5044    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.2926    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.3945    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    2.8346    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    1.9266    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    2.1864    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2870    0.6179   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636    0.2059    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2535   -1.2289    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171    1.2295   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8302    2.8778   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    3.1382   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    2.3462   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    0.1941   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    1.8704   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    0.7999   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    2.4583   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.2433   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    1.9017   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -0.8693   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.4668   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.1245   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.8217   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -1.5126   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    0.5281   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269   -2.1425    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    1.5223    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031    0.1998    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 35  6  1  0
 33 10  1  0
 30 13  1  0
 28 17  1  0
 25 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  6
  6 47  1  6
  7 48  1  0
  7 49  1  0
  8 50  1  1
  9 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  1
 15 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  1
 21 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  6
 37 81  1  0
 38 82  1  6
 39 83  1  0
 40 84  1  6
 41 85  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.476   3.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.943   1.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.466   0.217   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.180   1.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.373   6.011   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.184   6.572   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.459   7.436   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.509   8.976   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.675   6.491   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.151   5.043   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.764   0.984   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.890   5.740   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.841   5.771   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13   17   36                                             
CONECT   13   12   14   26                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18   19                                             
CONECT   18   17    9                                                       
CONECT   19   17                                                            
CONECT   20   14   21   24   35                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   20   25   28                                             
CONECT   25   24   26                                                       
CONECT   26   25   13   27                                                  
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29   23   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   29                                                       
CONECT   35   20                                                            
CONECT   36   12   37                                                       
CONECT   37   36                                                            
CONECT   38   11                                                            
CONECT   39    5                                                            
CONECT   40    4                                                            
CONECT   41    3                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0031448
HETATM    1  C1  UNL     1       4.890   0.735   2.245  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.040  -0.239   2.093  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.562  -1.348   1.411  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.112  -1.052   0.131  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.842  -0.548   0.235  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.821  -1.353  -0.266  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.968  -1.888   0.832  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.495  -1.790   0.600  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.131  -2.719  -0.372  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.072  -0.433   0.111  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.508   0.591   1.099  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.011   0.419   2.372  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.393  -0.324  -0.147  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.290  -0.815   0.910  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.221  -2.236   0.871  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.755  -0.496   0.741  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.982   0.869   0.215  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.372   1.829   1.234  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.326   1.299  -0.144  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.464   0.406  -0.084  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.296   0.201  -1.122  1.00  0.00           C  
HETATM   22  C17 UNL     1      -8.308  -0.740  -0.695  1.00  0.00           C  
HETATM   23  O6  UNL     1      -9.275  -1.190  -1.394  1.00  0.00           O  
HETATM   24  O7  UNL     1      -8.103  -1.114   0.608  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.936  -0.404   1.042  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.217   1.978  -1.527  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.718   2.247  -1.668  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.198   0.951  -1.102  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.507  -0.100  -1.919  1.00  0.00           O  
HETATM   30  C22 UNL     1      -1.745   1.034  -0.704  1.00  0.00           C  
HETATM   31  C23 UNL     1      -0.932   1.362  -1.931  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.546   1.188  -1.701  1.00  0.00           C  
HETATM   33  C25 UNL     1       0.726  -0.272  -1.245  1.00  0.00           C  
HETATM   34  O9  UNL     1      -0.080  -0.984  -2.143  1.00  0.00           O  
HETATM   35  C26 UNL     1       2.098  -0.762  -1.408  1.00  0.00           C  
HETATM   36  C27 UNL     1       6.043  -0.239  -0.693  1.00  0.00           C  
HETATM   37  O10 UNL     1       6.274  -0.860  -1.909  1.00  0.00           O  
HETATM   38  C28 UNL     1       7.403  -0.178   0.015  1.00  0.00           C  
HETATM   39  O11 UNL     1       7.984  -1.418   0.131  1.00  0.00           O  
HETATM   40  C29 UNL     1       7.143   0.467   1.358  1.00  0.00           C  
HETATM   41  O12 UNL     1       8.323   0.378   2.086  1.00  0.00           O  
HETATM   42  H1  UNL     1       3.938   0.229   2.466  1.00  0.00           H  
HETATM   43  H2  UNL     1       4.744   1.319   1.314  1.00  0.00           H  
HETATM   44  H3  UNL     1       5.078   1.455   3.080  1.00  0.00           H  
HETATM   45  H4  UNL     1       6.379  -0.477   3.112  1.00  0.00           H  
HETATM   46  H5  UNL     1       5.019  -2.060  -0.363  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.394  -2.262  -0.642  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.281  -1.363   1.784  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.173  -2.970   1.076  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.007  -1.988   1.581  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.153  -3.633   0.010  1.00  0.00           H  
HETATM   52  H11 UNL     1       0.178   1.637   0.815  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.610   0.698   1.180  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.493  -0.205   2.926  1.00  0.00           H  
HETATM   55  H14 UNL     1      -1.582  -1.022  -1.039  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.951  -0.572   1.936  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.966  -2.642   1.344  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.168  -0.504   1.793  1.00  0.00           H  
HETATM   59  H18 UNL     1      -4.237  -1.293   0.149  1.00  0.00           H  
HETATM   60  H19 UNL     1      -2.507   1.394   1.766  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.211   2.835   0.858  1.00  0.00           H  
HETATM   62  H21 UNL     1      -4.169   1.927   2.030  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.594   2.186   0.532  1.00  0.00           H  
HETATM   64  H23 UNL     1      -7.287   0.618  -2.114  1.00  0.00           H  
HETATM   65  H24 UNL     1      -7.264   0.206   1.913  1.00  0.00           H  
HETATM   66  H25 UNL     1      -6.253  -1.229   1.357  1.00  0.00           H  
HETATM   67  H26 UNL     1      -5.417   1.230  -2.341  1.00  0.00           H  
HETATM   68  H27 UNL     1      -5.830   2.878  -1.589  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.414   3.138  -1.131  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.433   2.346  -2.735  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.480   0.194  -2.855  1.00  0.00           H  
HETATM   72  H31 UNL     1      -1.647   1.870  -0.011  1.00  0.00           H  
HETATM   73  H32 UNL     1      -1.236   0.800  -2.823  1.00  0.00           H  
HETATM   74  H33 UNL     1      -1.092   2.458  -2.137  1.00  0.00           H  
HETATM   75  H34 UNL     1       1.070   1.243  -2.678  1.00  0.00           H  
HETATM   76  H35 UNL     1       1.000   1.902  -1.023  1.00  0.00           H  
HETATM   77  H36 UNL     1       0.329  -0.869  -3.039  1.00  0.00           H  
HETATM   78  H37 UNL     1       2.208  -1.467  -2.296  1.00  0.00           H  
HETATM   79  H38 UNL     1       2.708   0.125  -1.789  1.00  0.00           H  
HETATM   80  H39 UNL     1       5.740   0.822  -0.806  1.00  0.00           H  
HETATM   81  H40 UNL     1       7.018  -1.513  -1.874  1.00  0.00           H  
HETATM   82  H41 UNL     1       8.030   0.528  -0.571  1.00  0.00           H  
HETATM   83  H42 UNL     1       7.327  -2.143   0.061  1.00  0.00           H  
HETATM   84  H43 UNL     1       6.921   1.522   1.213  1.00  0.00           H  
HETATM   85  H44 UNL     1       8.103   0.200   3.035  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   35   47
CONECT    7    8   48   49
CONECT    8    9   10   50
CONECT    9   51
CONECT   10   11   13   33
CONECT   11   12   52   53
CONECT   12   54
CONECT   13   14   30   55
CONECT   14   15   16   56
CONECT   15   57
CONECT   16   17   58   59
CONECT   17   18   19   28
CONECT   18   60   61   62
CONECT   19   20   26   63
CONECT   20   21   21   25
CONECT   21   22   64
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   65   66
CONECT   26   27   67   68
CONECT   27   28   69   70
CONECT   28   29   30
CONECT   29   71
CONECT   30   31   72
CONECT   31   32   73   74
CONECT   32   33   75   76
CONECT   33   34   35
CONECT   34   77
CONECT   35   78   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   40   82
CONECT   39   83
CONECT   40   41   84
CONECT   41   85
END

HMDB0031448
     RDKit          3D
Glycosides
 85 90  0  0  0  0  0  0  0  0999 V2000
    4.8901    0.7348    2.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.2388    2.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5623   -1.3478    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -1.0524    0.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8423   -0.5482    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -1.3530   -0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9683   -1.8882    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -1.7896    0.6005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1312   -2.7193   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -0.4335    0.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5076    0.5906    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.4192    2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -0.3236   -0.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2897   -0.8147    0.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2205   -2.2362    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -0.4961    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    0.8685    0.2147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3723    1.8292    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    1.2994   -0.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4642    0.4060   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2956    0.2011   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3080   -0.7403   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2755   -1.1905   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1033   -1.1138    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9356   -0.4040    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    1.9784   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    2.2471   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    0.9509   -1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5073   -0.1000   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    1.0343   -0.7038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9319    1.3620   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    1.1883   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -0.2718   -1.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0800   -0.9841   -2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -0.7617   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -0.2386   -0.6930 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2742   -0.8604   -1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -0.1779    0.0148 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9845   -1.4180    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    0.4669    1.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3230    0.3777    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.2289    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    1.3190    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    1.4548    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -0.4774    3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -2.0597   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -2.2620   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -1.3627    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -2.9704    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -1.9879    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -3.6330    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    1.6373    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.6979    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -0.2054    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -1.0220   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -0.5725    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -2.6416    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -0.5044    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.2926    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.3945    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    2.8346    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    1.9266    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    2.1864    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2870    0.6179   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2636    0.2059    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2535   -1.2289    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171    1.2295   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8302    2.8778   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    3.1382   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    2.3462   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    0.1941   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    1.8704   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    0.7999   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    2.4583   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.2433   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    1.9017   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -0.8693   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -1.4668   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.1245   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.8217   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -1.5126   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    0.5281   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269   -2.1425    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    1.5223    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1031    0.1998    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 35  6  1  0
 33 10  1  0
 30 13  1  0
 28 17  1  0
 25 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  6
  6 47  1  6
  7 48  1  0
  7 49  1  0
  8 50  1  1
  9 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  1
 15 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  1
 21 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  6
 37 81  1  0
 38 82  1  6
 39 83  1  0
 40 84  1  6
 41 85  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acocantherin	HMDB
Acolongifloriside K	HMDB
Astrobain	HMDB
g-Strophanthin	HMDB
g-Strophicor	HMDB
Gratibain	HMDB
Gratus strophanthin	HMDB
Kombetin	HMDB
Ouabagenin L-rhamnoside	HMDB
Ouabain	HMDB
Ouabaine	HMDB
Purostrophan	HMDB
Rectobaina	HMDB
Solufantina	HMDB
Strodival	HMDB
Strophalen	HMDB
Strophanthin g	HMDB
Strophoperm	HMDB
Strophosan	HMDB
Uabaina	HMDB
Glycosides	MeSH
Acolongifloroside K	MeSH
g Strophanthin	MeSH

Chemical Formula

C₂₉H₄₄O₁₂

Average Molecular Weight

584.6525

Monoisotopic Molecular Weight

584.283276872

IUPAC Name

4-[(1S,2R,3S,5S,7R,10R,11R,14S,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15+,16+,17-,18-,19+,21-,22-,23-,24-,25+,26-,27-,28-,29-/m1/s1

InChI Key

LPMXVESGRSUGHW-NZMIQZKWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-hydroxysteroid
1-hydroxysteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031448)

Biofluid or Excreta

Urine (HMDB: HMDB0031448)

Tissue substructure

Hepatic tissue (HMDB: HMDB0031448)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031448)

Source

Endogenous

Endogenous (HMDB: HMDB0031448)

Plant

Plant (HMDB: HMDB0031448)

Animal

Animal (HMDB: HMDB0031448)

Exogenous

Food

Food (HMDB: HMDB0031448)

Fruit

Drupe

Apricot (FooDB: FOOD00144)

Other fruit

Fig (FooDB: FOOD00081)

Herb and spice

Spice

Allspice (FooDB: FOOD00287)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031448)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031448)

Cellular process

Cell signaling (HMDB: HMDB0031448)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031448)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.00	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.61 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	140.83 m³·mol⁻¹	ChemAxon
Polarizability	60.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	220.594	30932474
DeepCCS	[M-H]-	218.699	30932474
DeepCCS	[M-2H]-	252.558	30932474
DeepCCS	[M+Na]+	226.577	30932474
AllCCS	[M+H]+	233.9	32859911
AllCCS	[M+H-H2O]+	232.9	32859911
AllCCS	[M+NH4]+	234.8	32859911
AllCCS	[M+Na]+	235.0	32859911
AllCCS	[M-H]-	228.2	32859911
AllCCS	[M+Na-2H]-	230.5	32859911
AllCCS	[M+HCOO]-	233.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycosides	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O	4181.8	Standard polar	33892256
Glycosides	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O	4713.5	Standard non polar	33892256
Glycosides	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O	5346.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycosides,1TMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4706.5	Semi standard non polar	33892256
Glycosides,1TMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4711.8	Semi standard non polar	33892256
Glycosides,1TMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4667.9	Semi standard non polar	33892256
Glycosides,1TMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4740.9	Semi standard non polar	33892256
Glycosides,1TMS,isomer #5	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4723.0	Semi standard non polar	33892256
Glycosides,1TMS,isomer #6	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4729.9	Semi standard non polar	33892256
Glycosides,1TMS,isomer #7	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4734.2	Semi standard non polar	33892256
Glycosides,1TMS,isomer #8	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4747.9	Semi standard non polar	33892256
Glycosides,2TMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4560.9	Semi standard non polar	33892256
Glycosides,2TMS,isomer #10	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4590.1	Semi standard non polar	33892256
Glycosides,2TMS,isomer #11	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4584.0	Semi standard non polar	33892256
Glycosides,2TMS,isomer #12	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4590.7	Semi standard non polar	33892256
Glycosides,2TMS,isomer #13	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4608.1	Semi standard non polar	33892256
Glycosides,2TMS,isomer #14	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4571.3	Semi standard non polar	33892256
Glycosides,2TMS,isomer #15	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4548.8	Semi standard non polar	33892256
Glycosides,2TMS,isomer #16	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4558.4	Semi standard non polar	33892256
Glycosides,2TMS,isomer #17	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4561.5	Semi standard non polar	33892256
Glycosides,2TMS,isomer #18	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4579.5	Semi standard non polar	33892256
Glycosides,2TMS,isomer #19	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4592.7	Semi standard non polar	33892256
Glycosides,2TMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4538.3	Semi standard non polar	33892256
Glycosides,2TMS,isomer #20	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4606.0	Semi standard non polar	33892256
Glycosides,2TMS,isomer #21	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4615.6	Semi standard non polar	33892256
Glycosides,2TMS,isomer #22	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4634.4	Semi standard non polar	33892256
Glycosides,2TMS,isomer #23	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4594.8	Semi standard non polar	33892256
Glycosides,2TMS,isomer #24	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4606.7	Semi standard non polar	33892256
Glycosides,2TMS,isomer #25	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4622.9	Semi standard non polar	33892256
Glycosides,2TMS,isomer #26	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4634.9	Semi standard non polar	33892256
Glycosides,2TMS,isomer #27	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4642.4	Semi standard non polar	33892256
Glycosides,2TMS,isomer #28	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4635.9	Semi standard non polar	33892256
Glycosides,2TMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4578.8	Semi standard non polar	33892256
Glycosides,2TMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4578.6	Semi standard non polar	33892256
Glycosides,2TMS,isomer #5	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4581.7	Semi standard non polar	33892256
Glycosides,2TMS,isomer #6	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4591.7	Semi standard non polar	33892256
Glycosides,2TMS,isomer #7	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4608.2	Semi standard non polar	33892256
Glycosides,2TMS,isomer #8	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4549.5	Semi standard non polar	33892256
Glycosides,2TMS,isomer #9	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4592.4	Semi standard non polar	33892256
Glycosides,3TMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4439.1	Semi standard non polar	33892256
Glycosides,3TMS,isomer #10	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4439.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #11	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4452.7	Semi standard non polar	33892256
Glycosides,3TMS,isomer #12	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4468.2	Semi standard non polar	33892256
Glycosides,3TMS,isomer #13	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4463.2	Semi standard non polar	33892256
Glycosides,3TMS,isomer #14	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4470.5	Semi standard non polar	33892256
Glycosides,3TMS,isomer #15	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4484.7	Semi standard non polar	33892256
Glycosides,3TMS,isomer #16	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4463.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #17	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4471.1	Semi standard non polar	33892256
Glycosides,3TMS,isomer #18	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4485.7	Semi standard non polar	33892256
Glycosides,3TMS,isomer #19	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4492.1	Semi standard non polar	33892256
Glycosides,3TMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4458.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #20	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4498.5	Semi standard non polar	33892256
Glycosides,3TMS,isomer #21	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4493.5	Semi standard non polar	33892256
Glycosides,3TMS,isomer #22	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4467.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #23	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4452.5	Semi standard non polar	33892256
Glycosides,3TMS,isomer #24	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4448.4	Semi standard non polar	33892256
Glycosides,3TMS,isomer #25	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4446.7	Semi standard non polar	33892256
Glycosides,3TMS,isomer #26	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4465.2	Semi standard non polar	33892256
Glycosides,3TMS,isomer #27	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4472.7	Semi standard non polar	33892256
Glycosides,3TMS,isomer #28	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4471.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #29	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4471.8	Semi standard non polar	33892256
Glycosides,3TMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4483.2	Semi standard non polar	33892256
Glycosides,3TMS,isomer #30	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4490.3	Semi standard non polar	33892256
Glycosides,3TMS,isomer #31	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4467.5	Semi standard non polar	33892256
Glycosides,3TMS,isomer #32	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4470.1	Semi standard non polar	33892256
Glycosides,3TMS,isomer #33	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4488.5	Semi standard non polar	33892256
Glycosides,3TMS,isomer #34	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4490.1	Semi standard non polar	33892256
Glycosides,3TMS,isomer #35	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4497.3	Semi standard non polar	33892256
Glycosides,3TMS,isomer #36	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4486.6	Semi standard non polar	33892256
Glycosides,3TMS,isomer #37	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4456.1	Semi standard non polar	33892256
Glycosides,3TMS,isomer #38	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4464.6	Semi standard non polar	33892256
Glycosides,3TMS,isomer #39	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4467.8	Semi standard non polar	33892256
Glycosides,3TMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4450.8	Semi standard non polar	33892256
Glycosides,3TMS,isomer #40	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4482.1	Semi standard non polar	33892256
Glycosides,3TMS,isomer #41	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4435.9	Semi standard non polar	33892256
Glycosides,3TMS,isomer #42	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4440.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #43	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4454.4	Semi standard non polar	33892256
Glycosides,3TMS,isomer #44	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4468.4	Semi standard non polar	33892256
Glycosides,3TMS,isomer #45	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4475.5	Semi standard non polar	33892256
Glycosides,3TMS,isomer #46	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4467.6	Semi standard non polar	33892256
Glycosides,3TMS,isomer #47	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4464.3	Semi standard non polar	33892256
Glycosides,3TMS,isomer #48	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4471.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #49	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4487.3	Semi standard non polar	33892256
Glycosides,3TMS,isomer #5	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4453.9	Semi standard non polar	33892256
Glycosides,3TMS,isomer #50	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4511.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #51	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4512.7	Semi standard non polar	33892256
Glycosides,3TMS,isomer #52	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4508.6	Semi standard non polar	33892256
Glycosides,3TMS,isomer #53	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4493.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #54	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4500.5	Semi standard non polar	33892256
Glycosides,3TMS,isomer #55	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4493.2	Semi standard non polar	33892256
Glycosides,3TMS,isomer #56	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4548.2	Semi standard non polar	33892256
Glycosides,3TMS,isomer #6	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4470.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #7	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4454.9	Semi standard non polar	33892256
Glycosides,3TMS,isomer #8	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4442.0	Semi standard non polar	33892256
Glycosides,3TMS,isomer #9	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4433.8	Semi standard non polar	33892256
Glycosides,4TMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4375.1	Semi standard non polar	33892256
Glycosides,4TMS,isomer #10	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4390.5	Semi standard non polar	33892256
Glycosides,4TMS,isomer #11	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4390.1	Semi standard non polar	33892256
Glycosides,4TMS,isomer #12	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4399.2	Semi standard non polar	33892256
Glycosides,4TMS,isomer #13	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4378.3	Semi standard non polar	33892256
Glycosides,4TMS,isomer #14	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4373.9	Semi standard non polar	33892256
Glycosides,4TMS,isomer #15	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4371.6	Semi standard non polar	33892256
Glycosides,4TMS,isomer #16	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4380.8	Semi standard non polar	33892256
Glycosides,4TMS,isomer #17	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4365.2	Semi standard non polar	33892256
Glycosides,4TMS,isomer #18	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4365.8	Semi standard non polar	33892256
Glycosides,4TMS,isomer #19	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4371.8	Semi standard non polar	33892256
Glycosides,4TMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4395.0	Semi standard non polar	33892256
Glycosides,4TMS,isomer #20	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4365.7	Semi standard non polar	33892256
Glycosides,4TMS,isomer #21	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4366.7	Semi standard non polar	33892256
Glycosides,4TMS,isomer #22	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4374.0	Semi standard non polar	33892256
Glycosides,4TMS,isomer #23	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4371.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #24	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4357.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #25	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4361.3	Semi standard non polar	33892256
Glycosides,4TMS,isomer #26	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4381.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #27	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4388.7	Semi standard non polar	33892256
Glycosides,4TMS,isomer #28	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4394.5	Semi standard non polar	33892256
Glycosides,4TMS,isomer #29	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4399.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4359.6	Semi standard non polar	33892256
Glycosides,4TMS,isomer #30	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4389.0	Semi standard non polar	33892256
Glycosides,4TMS,isomer #31	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4394.7	Semi standard non polar	33892256
Glycosides,4TMS,isomer #32	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4400.6	Semi standard non polar	33892256
Glycosides,4TMS,isomer #33	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4390.8	Semi standard non polar	33892256
Glycosides,4TMS,isomer #34	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4395.3	Semi standard non polar	33892256
Glycosides,4TMS,isomer #35	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4421.1	Semi standard non polar	33892256
Glycosides,4TMS,isomer #36	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4374.6	Semi standard non polar	33892256
Glycosides,4TMS,isomer #37	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4376.0	Semi standard non polar	33892256
Glycosides,4TMS,isomer #38	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4367.0	Semi standard non polar	33892256
Glycosides,4TMS,isomer #39	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4378.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4352.1	Semi standard non polar	33892256
Glycosides,4TMS,isomer #40	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4363.3	Semi standard non polar	33892256
Glycosides,4TMS,isomer #41	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4356.6	Semi standard non polar	33892256
Glycosides,4TMS,isomer #42	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4365.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #43	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4369.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #44	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4359.6	Semi standard non polar	33892256
Glycosides,4TMS,isomer #45	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4359.7	Semi standard non polar	33892256
Glycosides,4TMS,isomer #46	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4372.9	Semi standard non polar	33892256
Glycosides,4TMS,isomer #47	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4372.2	Semi standard non polar	33892256
Glycosides,4TMS,isomer #48	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4381.9	Semi standard non polar	33892256
Glycosides,4TMS,isomer #49	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4401.0	Semi standard non polar	33892256
Glycosides,4TMS,isomer #5	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4360.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #50	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4392.9	Semi standard non polar	33892256
Glycosides,4TMS,isomer #51	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4393.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #52	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4385.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #53	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4379.5	Semi standard non polar	33892256
Glycosides,4TMS,isomer #54	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4377.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #55	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4411.2	Semi standard non polar	33892256
Glycosides,4TMS,isomer #56	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4363.0	Semi standard non polar	33892256
Glycosides,4TMS,isomer #57	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4365.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #58	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4373.8	Semi standard non polar	33892256
Glycosides,4TMS,isomer #59	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4397.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #6	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4400.3	Semi standard non polar	33892256
Glycosides,4TMS,isomer #60	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4385.6	Semi standard non polar	33892256
Glycosides,4TMS,isomer #61	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4389.3	Semi standard non polar	33892256
Glycosides,4TMS,isomer #62	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4371.2	Semi standard non polar	33892256
Glycosides,4TMS,isomer #63	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4358.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #64	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4362.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #65	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4394.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #66	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	4398.8	Semi standard non polar	33892256
Glycosides,4TMS,isomer #67	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	4389.1	Semi standard non polar	33892256
Glycosides,4TMS,isomer #68	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4393.4	Semi standard non polar	33892256
Glycosides,4TMS,isomer #69	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4448.2	Semi standard non polar	33892256
Glycosides,4TMS,isomer #7	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	4367.2	Semi standard non polar	33892256
Glycosides,4TMS,isomer #70	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C)C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4423.5	Semi standard non polar	33892256
Glycosides,4TMS,isomer #8	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	4365.2	Semi standard non polar	33892256
Glycosides,4TMS,isomer #9	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C)[C@]3(CO[Si](C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	4374.1	Semi standard non polar	33892256
Glycosides,1TBDMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4899.7	Semi standard non polar	33892256
Glycosides,1TBDMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C(C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4911.8	Semi standard non polar	33892256
Glycosides,1TBDMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4874.4	Semi standard non polar	33892256
Glycosides,1TBDMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C(C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4945.4	Semi standard non polar	33892256
Glycosides,1TBDMS,isomer #5	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4929.1	Semi standard non polar	33892256
Glycosides,1TBDMS,isomer #6	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	4932.7	Semi standard non polar	33892256
Glycosides,1TBDMS,isomer #7	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4942.5	Semi standard non polar	33892256
Glycosides,1TBDMS,isomer #8	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4955.6	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #1	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(CO[Si](C)(C)C(C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4967.4	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #10	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C(C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	5006.5	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #11	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C(C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	5003.5	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #12	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C(C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5011.5	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #13	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C(C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5034.4	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #14	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C(C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4992.3	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #15	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4961.6	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #16	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	4979.8	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #17	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4985.1	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #18	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5007.1	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #19	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C(C)(C)C)[C@@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	5012.3	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #2	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4953.4	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #20	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C(C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	5023.6	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #21	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C(C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5029.1	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #22	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C(C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5051.3	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #23	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	5016.0	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #24	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5026.9	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #25	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5045.2	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #26	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5052.9	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #27	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5054.2	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #28	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	5055.2	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #3	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C(C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4991.9	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #4	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O[Si](C)(C)C(C)(C)C)C2)[C@H](O)[C@H](O)[C@@H]1O	4998.6	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #5	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	5000.8	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #6	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5012.3	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #7	C[C@H]1O[C@@H](O[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5031.7	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #8	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C(C)(C)C)[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	4962.3	Semi standard non polar	33892256
Glycosides,2TBDMS,isomer #9	C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO[Si](C)(C)C(C)(C)C)[C@H]4[C@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O[Si](C)(C)C(C)(C)C)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	5005.1	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 - Glycosides GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-0209050000-ff5d29b9a71cc0dd04e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (1 TMS) - 70eV, Positive	splash10-004u-2506409000-f6e6b4b9ec8f6ae25647	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS ("Glycosides,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosides GC-MS (TMS_2_15) - 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 - Glycosides 10V, Positive-QTOF	splash10-00r2-0000490000-ba806aa277f179583eec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 20V, Positive-QTOF	splash10-00di-0101930000-7f40284ce7a78f730699	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 40V, Positive-QTOF	splash10-00di-1112910000-f68efe23826a53a2145e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 10V, Negative-QTOF	splash10-015i-0000590000-b6bd31b640d6b6350b74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 20V, Negative-QTOF	splash10-014r-1101940000-a2d91864bf2df81659a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 40V, Negative-QTOF	splash10-0a4u-2005900000-252c65c11aeae5b683b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 10V, Negative-QTOF	splash10-001i-0000090000-968482c8635e1619bf2d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 20V, Negative-QTOF	splash10-00yi-5001790000-064fb537e519f8cf8882	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 40V, Negative-QTOF	splash10-0ar9-9400830000-73dd15954b9792c10eff	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 10V, Positive-QTOF	splash10-000i-0000590000-2a960a4409b7608be7c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 20V, Positive-QTOF	splash10-00ri-0015950000-de41dfd1a10d9666d965	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosides 40V, Positive-QTOF	splash10-00du-9403810000-bf99265a71ab714ec04c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glycoside

METLIN ID

Not Available

PubChem Compound

637579

PDB ID

Not Available

ChEBI ID

24400

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

Elliot GA: Unexpected natural death of iatrogenic origin. Forensic Sci. 1975 Feb;5(1):21-31. [PubMed:1132859 ]
Zaslavskaia RM, Logvinenko SI, Teiblium MM, Khalberg F: [Time organization of blood coagulation in patients with rheumatic heart disease involving circulation insufficiency]. Klin Med (Mosk). 1996;74(8):25-9. [PubMed:9036201 ]
De Tommasi N, Conti C, Stein ML, Pizza C: Structure and in vitro antiviral activity of triterpenoid saponins from Calendula arvensis. Planta Med. 1991 Jun;57(3):250-3. [PubMed:1654576 ]
Brower LP, Ryerson WN, Coppinger LL, Glazier SC: Ecological chemistry and the palatability spectrum. Science. 1968 Sep 27;161(3848):1349-50. [PubMed:17831347 ]
Takechi M, Uno C, Tanaka Y: Structure-activity relationships of synthetic saponins. Phytochemistry. 1996 Jan;41(1):121-3. [PubMed:8588863 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Glycosides (HMDB0031448)

MOL for HMDB0031448 (Glycosides)

3D MOL for HMDB0031448 (Glycosides)

3D SDF for HMDB0031448 (Glycosides)

3D-SDF for HMDB0031448 (Glycosides)

PDB for HMDB0031448 (Glycosides)

3D PDB for HMDB0031448 (Glycosides)

SMILES for HMDB0031448 (Glycosides)

INCHI for HMDB0031448 (Glycosides)

Structure for HMDB0031448 (Glycosides)

3D Structure for HMDB0031448 (Glycosides)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra