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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:38 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031935

Secondary Accession Numbers

HMDB31935

Metabolite Identification

Common Name

Blumenol C O-[rhamnosyl-(1->6)-glucoside]

Description

Blumenol C O-[rhamnosyl-(1->6)-glucoside] belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Blumenol C O-[rhamnosyl-(1->6)-glucoside].

Structure

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


  Mrv0541 05061306142D          

 36 38  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
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 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 26 14  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 10  1  0  0  0  0
 33 23  1  0  0  0  0
 34 12  1  0  0  0  0
 34 24  1  0  0  0  0
 35 13  1  0  0  0  0
 35 23  1  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
M  END

HMDB0031935
     RDKit          3D
Blumenol C O-[rhamnosyl-(1->6)-glucoside]
 78 80  0  0  0  0  0  0  0  0999 V2000
   -5.2242   -2.5605   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.1123   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -0.1795   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733    1.2595   -2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    2.1064   -2.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    1.7205   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116    0.5078    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060    0.0378   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    0.8908    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -0.6317    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.2686    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    0.2311    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.5975    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    1.0963    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -0.4204    1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.0017    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    0.1431    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.9356    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.5996    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.9436    1.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    0.2424    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.7583    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049    0.3111    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186    1.4119   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297   -0.9773   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1275   -1.2124    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7786   -1.4673   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -3.0592   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4335   -0.5112    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6062    1.5190    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    2.1488    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014    0.4664    3.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3854   -2.5321   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1617   -1.7117    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004   -1.8001    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.8344   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -1.4957   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.5143   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2149   -0.9503   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
M  END


  Mrv0541 05061306142D          

 36 38  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 26 14  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 10  1  0  0  0  0
 33 23  1  0  0  0  0
 34 12  1  0  0  0  0
 34 24  1  0  0  0  0
 35 13  1  0  0  0  0
 35 23  1  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031935

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h8,12-13,15-24,27-32H,6-7,9-10H2,1-5H3

> <INCHI_KEY>
XTPQCRPHXZBRMP-UHFFFAOYSA-N

> <FORMULA>
C25H42O11

> <MOLECULAR_WEIGHT>
518.5944

> <EXACT_MASS>
518.272712186

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.572436940506556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butyl}cyclohex-2-en-1-one

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.02226324800000104

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.44433204827613

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917429500320011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
126.02739999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butyl}cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031935
     RDKit          3D
Blumenol C O-[rhamnosyl-(1->6)-glucoside]
 78 80  0  0  0  0  0  0  0  0999 V2000
   -5.2242   -2.5605   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.1123   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -0.1795   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733    1.2595   -2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    2.1064   -2.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    1.7205   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116    0.5078    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060    0.0378   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    0.8908    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -0.6317    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.2686    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    0.2311    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.5975    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    1.0963    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -0.4204    1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.0017    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    0.1431    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.9356    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.5996    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.9436    1.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    0.2424    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.7583    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049    0.3111    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186    1.4119   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297   -0.9773   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -0.7934   -1.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -1.9043    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -2.8095    1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -1.2124    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390   -1.1981    2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.2244   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -1.1026   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.0106   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    1.2596   -1.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -0.8481   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -1.4673   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -3.0592   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163   -2.7315   -2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -3.0294   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160   -0.4820   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    2.3725   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    2.3019   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222   -1.0608   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1903    0.2677    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4484    0.4977   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003    1.9394    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445    0.1394    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    0.8255    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -1.4421    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -1.2483    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.4296   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -0.5112    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    1.1571    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.5190    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    2.1488    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014    0.4664    3.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    1.0091    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    1.0670    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.8016   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    2.3263    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.3953    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    0.3288   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1690    0.1042    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    2.2429   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364    1.8464   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.0984   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775   -1.5325   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827   -0.8300   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -2.5321   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -2.9589    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -1.7117    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004   -1.8001    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.8344   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -1.4957   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.5143   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    1.6052   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -1.6383   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -0.9503   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 10  2  1  0
 35 16  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.324   8.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.344   8.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   25                                                            
CONECT    5   25                                                            
CONECT    6    7   12                                                       
CONECT    7    6   15                                                       
CONECT    8   11   14                                                       
CONECT    9   14   25                                                       
CONECT   10   16   33                                                       
CONECT   11    1    8   15                                                  
CONECT   12    2    6   34                                                  
CONECT   13    3   17   35                                                  
CONECT   14    8    9   26                                                  
CONECT   15    7   11   25                                                  
CONECT   16   10   18   36                                                  
CONECT   17   13   19   27                                                  
CONECT   18   16   20   28                                                  
CONECT   19   17   21   29                                                  
CONECT   20   18   22   30                                                  
CONECT   21   19   23   31                                                  
CONECT   22   20   24   32                                                  
CONECT   23   21   33   35                                                  
CONECT   24   22   34   36                                                  
CONECT   25    4    5    9   15                                             
CONECT   26   14                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   10   23                                                       
CONECT   34   12   24                                                       
CONECT   35   13   23                                                       
CONECT   36   16   24                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0031935
HETATM    1  C1  UNL     1      -5.224  -2.560  -1.680  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.174  -1.112  -1.410  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.228  -0.179  -2.344  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.173   1.260  -2.006  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.794   2.106  -2.853  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.564   1.721  -0.664  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.012   0.508   0.143  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.306   0.038  -0.544  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.356   0.891   1.543  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.051  -0.632   0.014  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.601  -0.269   0.188  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.233   0.231   1.540  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.789   0.597   1.652  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.502   1.096   3.092  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.913  -0.420   1.336  1.00  0.00           O  
HETATM   16  C14 UNL     1       0.017   0.002   0.423  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.289   0.143   1.111  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.080   0.936   0.262  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.154   1.600   0.996  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.109   0.944   1.667  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.011   0.242   0.953  1.00  0.00           C  
HETATM   22  O5  UNL     1       6.320   0.758   1.164  1.00  0.00           O  
HETATM   23  C18 UNL     1       7.205   0.311   0.215  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.519   1.412  -0.753  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.830  -0.977  -0.455  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.175  -0.793  -1.672  1.00  0.00           O  
HETATM   27  C21 UNL     1       6.022  -1.904   0.391  1.00  0.00           C  
HETATM   28  O7  UNL     1       6.868  -2.810   1.045  1.00  0.00           O  
HETATM   29  C22 UNL     1       5.127  -1.212   1.367  1.00  0.00           C  
HETATM   30  O8  UNL     1       5.739  -1.198   2.637  1.00  0.00           O  
HETATM   31  C23 UNL     1       2.420   0.224  -0.986  1.00  0.00           C  
HETATM   32  O9  UNL     1       2.836  -1.103  -0.828  1.00  0.00           O  
HETATM   33  C24 UNL     1       1.065   0.011  -1.773  1.00  0.00           C  
HETATM   34  O10 UNL     1       0.505   1.260  -1.881  1.00  0.00           O  
HETATM   35  C25 UNL     1       0.283  -0.848  -0.755  1.00  0.00           C  
HETATM   36  O11 UNL     1      -0.779  -1.467  -1.350  1.00  0.00           O  
HETATM   37  H1  UNL     1      -6.105  -3.059  -1.211  1.00  0.00           H  
HETATM   38  H2  UNL     1      -5.216  -2.731  -2.775  1.00  0.00           H  
HETATM   39  H3  UNL     1      -4.333  -3.029  -1.183  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.316  -0.482  -3.388  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.457   2.373  -0.764  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.797   2.302  -0.131  1.00  0.00           H  
HETATM   43  H7  UNL     1      -7.322  -1.061  -0.678  1.00  0.00           H  
HETATM   44  H8  UNL     1      -8.190   0.268   0.102  1.00  0.00           H  
HETATM   45  H9  UNL     1      -7.448   0.498  -1.529  1.00  0.00           H  
HETATM   46  H10 UNL     1      -6.100   1.939   1.809  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.944   0.139   2.258  1.00  0.00           H  
HETATM   48  H12 UNL     1      -7.460   0.826   1.673  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.381  -1.442   0.673  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.049  -1.248   0.012  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.323   0.430  -0.622  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.433  -0.511   2.347  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.856   1.157   1.728  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.606   1.519   1.045  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.831   2.149   3.202  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.001   0.466   3.824  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.407   1.009   3.203  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.224   1.067   0.137  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.369   1.802  -0.064  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.689   2.326   1.775  1.00  0.00           H  
HETATM   61  H25 UNL     1       3.676   2.395   0.327  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.853   0.329  -0.113  1.00  0.00           H  
HETATM   63  H27 UNL     1       8.169   0.104   0.770  1.00  0.00           H  
HETATM   64  H28 UNL     1       6.801   2.243  -0.598  1.00  0.00           H  
HETATM   65  H29 UNL     1       8.536   1.846  -0.612  1.00  0.00           H  
HETATM   66  H30 UNL     1       7.360   1.098  -1.827  1.00  0.00           H  
HETATM   67  H31 UNL     1       7.777  -1.533  -0.724  1.00  0.00           H  
HETATM   68  H32 UNL     1       6.783  -0.830  -2.450  1.00  0.00           H  
HETATM   69  H33 UNL     1       5.385  -2.532  -0.282  1.00  0.00           H  
HETATM   70  H34 UNL     1       6.501  -2.959   1.955  1.00  0.00           H  
HETATM   71  H35 UNL     1       4.162  -1.712   1.500  1.00  0.00           H  
HETATM   72  H36 UNL     1       5.300  -1.800   3.270  1.00  0.00           H  
HETATM   73  H37 UNL     1       3.026   0.834  -1.647  1.00  0.00           H  
HETATM   74  H38 UNL     1       2.928  -1.496  -1.721  1.00  0.00           H  
HETATM   75  H39 UNL     1       1.307  -0.514  -2.683  1.00  0.00           H  
HETATM   76  H40 UNL     1       0.494   1.605  -2.812  1.00  0.00           H  
HETATM   77  H41 UNL     1       1.025  -1.638  -0.417  1.00  0.00           H  
HETATM   78  H42 UNL     1      -1.215  -0.950  -2.074  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   10
CONECT    3    4   40
CONECT    4    5    5    6
CONECT    6    7   41   42
CONECT    7    8    9   10
CONECT    8   43   44   45
CONECT    9   46   47   48
CONECT   10   11   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15   54
CONECT   14   55   56   57
CONECT   15   16
CONECT   16   17   35   58
CONECT   17   18
CONECT   18   19   31   59
CONECT   19   20   60   61
CONECT   20   21
CONECT   21   22   29   62
CONECT   22   23
CONECT   23   24   25   63
CONECT   24   64   65   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   29   69
CONECT   28   70
CONECT   29   30   71
CONECT   30   72
CONECT   31   32   33   73
CONECT   32   74
CONECT   33   34   35   75
CONECT   34   76
CONECT   35   36   77
CONECT   36   78
END

HMDB0031935
     RDKit          3D
Blumenol C O-[rhamnosyl-(1->6)-glucoside]
 78 80  0  0  0  0  0  0  0  0999 V2000
   -5.2242   -2.5605   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.1123   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -0.1795   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733    1.2595   -2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    2.1064   -2.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    1.7205   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116    0.5078    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060    0.0378   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    0.8908    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -0.6317    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.2686    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    0.2311    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.5975    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    1.0963    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -0.4204    1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.0017    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    0.1431    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.9356    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.5996    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.9436    1.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    0.2424    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.7583    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049    0.3111    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186    1.4119   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297   -0.9773   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -0.7934   -1.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -1.9043    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -2.8095    1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -1.2124    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390   -1.1981    2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.2244   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -1.1026   -0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.0106   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    1.2596   -1.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -0.8481   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -1.4673   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -3.0592   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163   -2.7315   -2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -3.0294   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160   -0.4820   -3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    2.3725   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    2.3019   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222   -1.0608   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1903    0.2677    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4484    0.4977   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003    1.9394    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445    0.1394    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    0.8255    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -1.4421    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -1.2483    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.4296   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -0.5112    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    1.1571    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.5190    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    2.1488    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014    0.4664    3.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    1.0091    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    1.0670    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.8016   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    2.3263    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.3953    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    0.3288   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1690    0.1042    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    2.2429   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364    1.8464   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.0984   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775   -1.5325   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827   -0.8300   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -2.5321   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -2.9589    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -1.7117    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004   -1.8001    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.8344   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -1.4957   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -0.5143   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    1.6052   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -1.6383   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -0.9503   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 10  2  1  0
 35 16  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₂O₁₁

Average Molecular Weight

518.5944

Monoisotopic Molecular Weight

518.272712186

IUPAC Name

3,5,5-trimethyl-4-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butyl}cyclohex-2-en-1-one

Traditional Name

3,5,5-trimethyl-4-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butyl}cyclohex-2-en-1-one

CAS Registry Number

177261-67-5

SMILES

CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C25H42O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h8,12-13,15-24,27-32H,6-7,9-10H2,1-5H3

InChI Key

XTPQCRPHXZBRMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Sesquiterpenoid
Megastigmane sesquiterpenoid
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Oxane
Secondary alcohol
Ketone
Cyclic ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031935)

Biofluid or Excreta

Urine (HMDB: HMDB0031935)

Cellular substructure

Extracellular (HMDB: HMDB0031935)
Cytoplasm (HMDB: HMDB0031935)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031935)

Source

Endogenous

Endogenous (HMDB: HMDB0031935)

Plant

Plant (HMDB: HMDB0031935)

Animal

Animal (HMDB: HMDB0031935)

Exogenous

Food

Food (HMDB: HMDB0031935)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031935)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031935)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031935)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031935)

Nutrient

Nutrient (HMDB: HMDB0031935)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.92 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-0.022	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.03 m³·mol⁻¹	ChemAxon
Polarizability	54.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.292	31661259
DarkChem	[M-H]-	211.926	31661259
DeepCCS	[M+H]+	215.81	30932474
DeepCCS	[M-H]-	213.452	30932474
DeepCCS	[M-2H]-	246.675	30932474
DeepCCS	[M+Na]+	222.107	30932474
AllCCS	[M+H]+	225.9	32859911
AllCCS	[M+H-H2O]+	224.5	32859911
AllCCS	[M+NH4]+	227.2	32859911
AllCCS	[M+Na]+	227.5	32859911
AllCCS	[M-H]-	215.1	32859911
AllCCS	[M+Na-2H]-	217.3	32859911
AllCCS	[M+HCOO]-	219.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Blumenol C O-[rhamnosyl-(1->6)-glucoside]	CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	4793.9	Standard polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside]	CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	3677.4	Standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside]	CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	3967.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3972.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3935.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3939.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3979.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3957.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3963.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	3924.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3838.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #10	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3824.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #11	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3771.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #12	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3852.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #13	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3813.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #14	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3836.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3809.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3873.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3872.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3843.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #19	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3878.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3833.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3794.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3833.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3889.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3855.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3868.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3827.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3856.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3847.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #9	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3811.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3749.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #10	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3753.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3756.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3735.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #13	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3760.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3677.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3732.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3746.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3701.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #18	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3729.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3688.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3737.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #20	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3698.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #21	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3701.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #22	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3671.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #23	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3707.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #24	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3624.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #25	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3670.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #26	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3711.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #27	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3720.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #28	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3715.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #29	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3721.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3699.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #30	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3657.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #31	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3714.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #32	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3777.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #33	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3687.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #34	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3701.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #35	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3701.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3717.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3664.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3729.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3689.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3712.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3675.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3687.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3587.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3638.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #12	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3641.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3601.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #14	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3639.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3554.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #16	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3589.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3697.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3605.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3621.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3641.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3614.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #21	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3643.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #22	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3646.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #23	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3606.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #24	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3646.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #25	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3560.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #26	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3599.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #27	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3638.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #28	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3549.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #29	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3565.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3657.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #30	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3557.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #31	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3653.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #32	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3581.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #33	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3595.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #34	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3590.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #35	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3634.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3621.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3644.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3643.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3600.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3643.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3560.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3608.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3501.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #11	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3585.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #12	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3507.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #13	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3512.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #14	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3499.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #15	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3561.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3595.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #17	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3509.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #18	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3508.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #19	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3501.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3599.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #20	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3497.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #21	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3524.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3565.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3593.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3519.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3543.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3591.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3507.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3504.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4190.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4145.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4158.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4191.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4161.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4178.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	4119.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4295.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #10	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4269.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #11	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4177.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #12	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4291.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #13	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4263.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #14	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4275.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4211.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4318.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4314.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #18	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4239.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #19	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4321.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4286.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #20	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4195.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #21	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4235.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4332.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4304.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #5	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4313.3	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4236.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4300.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4288.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #9	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4250.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4439.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #10	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4458.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #11	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4446.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #12	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4336.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #13	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4453.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #14	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4305.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #15	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4330.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #16	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4435.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #17	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4413.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #18	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4415.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #19	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4297.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4424.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #20	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4411.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #21	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4400.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #22	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4278.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #23	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4410.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #24	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4261.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #25	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4273.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #26	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4409.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #27	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4398.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #28	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4308.1	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #29	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4407.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #3	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4402.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #30	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4274.8	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #31	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4293.9	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #32	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4465.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #33	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4316.7	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #34	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4310.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #35	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4315.2	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #4	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4402.6	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4286.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #6	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4419.0	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #7	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4398.5	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #8	CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4394.4	Semi standard non polar	33892256
Blumenol C O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1CCC(C)OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4283.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-9845370000-3d8710f8bde31cb98bc5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] GC-MS (2 TMS) - 70eV, Positive	splash10-0007-5843209000-327a865f0e808e864f3b	2017-10-06	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 - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0j4l-0973080000-91bcd5e879ba58898baf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-03dl-1941000000-8681681ed5b554873f82	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-03dl-2920000000-77a4c50971e412574980	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0j4l-0973080000-91bcd5e879ba58898baf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-03dl-1941000000-8681681ed5b554873f82	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-03dl-2920000000-77a4c50971e412574980	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0aos-4893360000-d0df1cd9412d0b04a05e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0a4i-3892100000-b7666b9f90df02db4c3a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4i-6890000000-b4ada87dd229c5bdab19	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0aos-4893360000-d0df1cd9412d0b04a05e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0a4i-3892100000-b7666b9f90df02db4c3a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4i-6890000000-b4ada87dd229c5bdab19	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0aor-0191150000-ebcd5f4dd6881ecbd824	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0a4i-5644940000-2bb14e4212db2f8039f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4l-9823000000-6ade3c784386ec88569f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-029f-0920610000-ce98c78f1142e3d9cac7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0far-1900600000-95758ffb02bb64040236	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumenol C O-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0l71-7970000000-17d2efe1e650953f240f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008623

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85183002

PDB ID

Not Available

ChEBI ID

138796

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

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Blumenol C O-[rhamnosyl-(1->6)-glucoside] (HMDB0031935)

MOL for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

3D MOL for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

3D SDF for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

3D-SDF for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

PDB for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

3D PDB for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

SMILES for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

INCHI for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

Structure for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

3D Structure for HMDB0031935 (Blumenol C O-[rhamnosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra