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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:48:24 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035784

Secondary Accession Numbers

HMDB35784

Metabolite Identification

Common Name

Aloinoside B

Description

Aloinoside B belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review very few articles have been published on Aloinoside B.

Structure

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


  Mrv0541 02241209272D          

 40 44  0  0  0  0            999 V2000
   -3.5723    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0035784
     RDKit          3D
Aloinoside B
 72 76  0  0  0  0  0  0  0  0999 V2000
    4.8687    3.1495    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    1.8163    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    0.8678    0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    0.3514   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -0.3747   -0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    0.0765   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -0.8009   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -1.9441   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -2.7658   -2.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -3.9532   -3.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.4043   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -1.2556   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.4471   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.8686   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.3755    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.2846    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    1.3294    2.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    2.6050    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    3.5582    3.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    1.5175    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.5778    3.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    1.7550    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.3586    2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    1.0618    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    2.0610   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -1.9896    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -1.9132    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -2.9657    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -4.1195    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -4.2360   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -5.3816   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -3.1527   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -3.4371   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -4.4910   -2.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -0.4560   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -1.1359    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    0.6131   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    1.4219   -2.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    1.3709    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380    2.5251   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    3.8338    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    3.5645    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.0991   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.0254    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    1.1573   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.1084   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.0884   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -2.2082   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -4.1857   -3.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.4403   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.5187   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.0795   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.0345    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    3.0271    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    2.4590    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    4.2783    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.6087    3.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    2.2684    4.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    2.8514    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093    0.8650    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.4006    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954    2.5296   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.0349    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498   -2.8270    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -4.9273    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -6.1705   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -1.1021   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -2.1051    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    0.0813   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.2829   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.7629    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    2.6486    0.3355 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  2  0
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 32 33  1  0
 33 34  2  0
  4 35  1  0
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 39 40  1  0
 39  2  1  0
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 24 15  1  0
 32 26  1  0
 33 11  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
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  8 48  1  0
 10 49  1  0
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 29 65  1  0
 31 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
M  END


  Mrv0541 02241209272D          

 40 44  0  0  0  0            999 V2000
   -3.5723    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8586    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7150   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035784

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3

> <INCHI_KEY>
BUPDVJFRVYWYEV-UHFFFAOYSA-N

> <FORMULA>
C27H32O13

> <MOLECULAR_WEIGHT>
564.5352

> <EXACT_MASS>
564.18429111

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.730996139457446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.30893595333333423

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.163058121916238

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50399102374872

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182587830083

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

> <JCHEM_REFRACTIVITY>
134.6627

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-10H-anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035784
     RDKit          3D
Aloinoside B
 72 76  0  0  0  0  0  0  0  0999 V2000
    4.8687    3.1495    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    1.8163    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    0.8678    0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    0.3514   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -0.3747   -0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    0.0765   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -0.8009   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -1.9441   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -2.7658   -2.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -3.9532   -3.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.4043   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -1.2556   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.4471   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.8686   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.3755    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.2846    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    1.3294    2.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    2.6050    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    3.5582    3.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    1.5175    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.5778    3.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    1.7550    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.3586    2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    1.0618    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    2.0610   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -1.9896    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -1.9132    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -2.9657    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -4.1195    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -4.2360   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -5.3816   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -3.1527   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -3.4371   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -4.4910   -2.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -0.4560   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -1.1359    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    0.6131   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    1.4219   -2.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    1.3709    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380    2.5251   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    3.8338    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    3.5645    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.0991   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.0254    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    1.1573   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.1084   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.0884   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -2.2082   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -4.1857   -3.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.4403   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.5187   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.0795   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.0345    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    3.0271    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    2.4590    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    4.2783    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.6087    3.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    2.2684    4.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    2.8514    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093    0.8650    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.4006    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954    2.5296   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.0349    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498   -2.8270    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -4.9273    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -6.1705   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -1.1021   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -2.1051    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    0.0813   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.2829   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.7629    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    2.6486    0.3355 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 13  7  1  0
 24 15  1  0
 32 26  1  0
 33 11  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  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  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.003   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.003   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.336   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.336   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.336  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.336  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.335   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.332   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.335   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.335  -3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.335  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.335   5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.333   1.540   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.003   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.003  -1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.333  -1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.333  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   26                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12                                                            
CONECT   14   15   24                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23    8   22   24                                                  
CONECT   24   14   23   25                                                  
CONECT   25    6   24   26                                                  
CONECT   26   11   25   27                                                  
CONECT   27   26   30                                                       
CONECT   28   29                                                            
CONECT   29   12   28   30                                                  
CONECT   30   27   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   22                                                            
CONECT   34   18   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   35   37   39                                                  
CONECT   39   19   38   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0035784
HETATM    1  C1  UNL     1       4.869   3.150   0.146  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.332   1.816   0.700  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.346   0.868   0.719  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.096   0.351  -0.524  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.935  -0.375  -0.641  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.096   0.077  -1.646  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.891  -0.801  -1.647  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.953  -1.944  -2.404  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.144  -2.766  -2.418  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.161  -3.953  -3.165  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.274  -2.404  -1.663  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.336  -1.256  -0.912  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.211  -0.447  -0.914  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.604  -0.869  -0.303  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.619   0.376   0.506  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.919   0.285   1.661  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.020   1.329   2.528  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.376   2.605   2.063  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.585   3.558   3.086  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.462   1.517   2.904  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.582   2.578   3.820  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.354   1.755   1.719  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.650   1.359   2.112  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.921   1.062   0.472  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.913   2.061  -0.560  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.415  -1.990   0.147  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.322  -1.913   1.195  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.159  -2.966   1.459  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.137  -4.120   0.716  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.248  -4.236  -0.328  1.00  0.00           C  
HETATM   31  O9  UNL     1      -4.185  -5.382  -1.110  1.00  0.00           O  
HETATM   32  C23 UNL     1      -3.394  -3.153  -0.588  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.315  -3.437  -1.554  1.00  0.00           C  
HETATM   34  O10 UNL     1      -2.291  -4.491  -2.236  1.00  0.00           O  
HETATM   35  C25 UNL     1       5.339  -0.456  -0.926  1.00  0.00           C  
HETATM   36  O11 UNL     1       5.807  -1.136   0.200  1.00  0.00           O  
HETATM   37  C26 UNL     1       6.398   0.613  -1.233  1.00  0.00           C  
HETATM   38  O12 UNL     1       5.951   1.422  -2.275  1.00  0.00           O  
HETATM   39  C27 UNL     1       6.614   1.371   0.044  1.00  0.00           C  
HETATM   40  O13 UNL     1       7.338   2.525  -0.276  1.00  0.00           O  
HETATM   41  H1  UNL     1       5.751   3.834   0.213  1.00  0.00           H  
HETATM   42  H2  UNL     1       4.125   3.565   0.864  1.00  0.00           H  
HETATM   43  H3  UNL     1       4.477   3.099  -0.866  1.00  0.00           H  
HETATM   44  H4  UNL     1       5.602   2.025   1.778  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.043   1.157  -1.314  1.00  0.00           H  
HETATM   46  H6  UNL     1       1.748   1.108  -1.436  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.594   0.088  -2.643  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.840  -2.208  -2.985  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.650  -4.186  -3.690  1.00  0.00           H  
HETATM   50  H10 UNL     1      -0.197   0.440  -0.335  1.00  0.00           H  
HETATM   51  H11 UNL     1      -3.215  -0.519  -1.261  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.933   1.080  -0.140  1.00  0.00           H  
HETATM   53  H13 UNL     1      -1.485   1.034   3.476  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.810   3.027   1.157  1.00  0.00           H  
HETATM   55  H15 UNL     1      -0.274   2.459   2.028  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.173   4.278   2.803  1.00  0.00           H  
HETATM   57  H17 UNL     1      -3.783   0.609   3.456  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.336   2.268   4.732  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.413   2.851   1.574  1.00  0.00           H  
HETATM   60  H20 UNL     1      -6.109   0.865   1.390  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.734   0.401   0.121  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.795   2.530  -0.538  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.312  -1.035   1.789  1.00  0.00           H  
HETATM   64  H24 UNL     1      -5.850  -2.827   2.304  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.824  -4.927   0.964  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.767  -6.171  -0.965  1.00  0.00           H  
HETATM   67  H27 UNL     1       5.151  -1.102  -1.785  1.00  0.00           H  
HETATM   68  H28 UNL     1       5.574  -2.105   0.157  1.00  0.00           H  
HETATM   69  H29 UNL     1       7.325   0.081  -1.501  1.00  0.00           H  
HETATM   70  H30 UNL     1       6.399   2.283  -2.307  1.00  0.00           H  
HETATM   71  H31 UNL     1       7.259   0.763   0.707  1.00  0.00           H  
HETATM   72  H32 UNL     1       8.103   2.649   0.335  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   39   44
CONECT    3    4
CONECT    4    5   35   45
CONECT    5    6
CONECT    6    7   46   47
CONECT    7    8    8   13
CONECT    8    9   48
CONECT    9   10   11   11
CONECT   10   49
CONECT   11   12   33
CONECT   12   13   13   14
CONECT   13   50
CONECT   14   15   26   51
CONECT   15   16   24   52
CONECT   16   17
CONECT   17   18   20   53
CONECT   18   19   54   55
CONECT   19   56
CONECT   20   21   22   57
CONECT   21   58
CONECT   22   23   24   59
CONECT   23   60
CONECT   24   25   61
CONECT   25   62
CONECT   26   27   27   32
CONECT   27   28   63
CONECT   28   29   29   64
CONECT   29   30   65
CONECT   30   31   32   32
CONECT   31   66
CONECT   32   33
CONECT   33   34   34
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   72
END

HMDB0035784
     RDKit          3D
Aloinoside B
 72 76  0  0  0  0  0  0  0  0999 V2000
    4.8687    3.1495    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    1.8163    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    0.8678    0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    0.3514   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -0.3747   -0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    0.0765   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -0.8009   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -1.9441   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -2.7658   -2.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -3.9532   -3.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.4043   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -1.2556   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.4471   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.8686   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.3755    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.2846    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    1.3294    2.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    2.6050    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    3.5582    3.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    1.5175    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    2.5778    3.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    1.7550    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.3586    2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    1.0618    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    2.0610   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -1.9896    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -1.9132    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -2.9657    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -4.1195    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -4.2360   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -5.3816   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -3.1527   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -3.4371   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -4.4910   -2.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -0.4560   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -1.1359    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    0.6131   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    1.4219   -2.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    1.3709    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380    2.5251   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    3.8338    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    3.5645    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.0991   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.0254    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    1.1573   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.1084   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.0884   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -2.2082   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -4.1857   -3.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.4403   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.5187   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.0795   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.0345    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    3.0271    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    2.4590    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    4.2783    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.6087    3.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    2.2684    4.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    2.8514    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093    0.8650    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.4006    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954    2.5296   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.0349    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498   -2.8270    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -4.9273    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -6.1705   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -1.1021   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -2.1051    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    0.0813   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.2829   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.7629    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    2.6486    0.3355 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 13  7  1  0
 24 15  1  0
 32 26  1  0
 33 11  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₃

Average Molecular Weight

564.5352

Monoisotopic Molecular Weight

564.18429111

IUPAC Name

1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-9,10-dihydroanthracen-9-one

Traditional Name

1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-10H-anthracen-9-one

CAS Registry Number

11006-91-0

SMILES

CC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3

InChI Key

BUPDVJFRVYWYEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035784)
Cytoplasm (HMDB: HMDB0035784)

Source

Exogenous

Food

Food (HMDB: HMDB0035784)

Not Available

Nutrient (HMDB: HMDB0035784)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1112 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.93 g/L	ALOGPS
logP	-0.76	ALOGPS
logP	-0.31	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	226.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.66 m³·mol⁻¹	ChemAxon
Polarizability	55.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	224.398	31661259
DarkChem	[M-H]-	213.486	31661259
DeepCCS	[M+H]+	219.437	30932474
DeepCCS	[M-H]-	217.041	30932474
DeepCCS	[M-2H]-	250.128	30932474
DeepCCS	[M+Na]+	225.349	30932474
AllCCS	[M+H]+	227.4	32859911
AllCCS	[M+H-H2O]+	226.0	32859911
AllCCS	[M+NH4]+	228.7	32859911
AllCCS	[M+Na]+	229.0	32859911
AllCCS	[M-H]-	221.5	32859911
AllCCS	[M+Na-2H]-	223.3	32859911
AllCCS	[M+HCOO]-	225.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aloinoside B	CC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4894.3	Standard polar	33892256
Aloinoside B	CC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4534.4	Standard non polar	33892256
Aloinoside B	CC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4980.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aloinoside B,1TMS,isomer #1	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	4913.6	Semi standard non polar	33892256
Aloinoside B,1TMS,isomer #2	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	4985.6	Semi standard non polar	33892256
Aloinoside B,1TMS,isomer #3	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	4910.0	Semi standard non polar	33892256
Aloinoside B,1TMS,isomer #4	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	4902.6	Semi standard non polar	33892256
Aloinoside B,1TMS,isomer #5	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4886.6	Semi standard non polar	33892256
Aloinoside B,1TMS,isomer #6	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4894.5	Semi standard non polar	33892256
Aloinoside B,1TMS,isomer #7	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4890.8	Semi standard non polar	33892256
Aloinoside B,1TMS,isomer #8	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4874.0	Semi standard non polar	33892256
Aloinoside B,1TMS,isomer #9	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4927.7	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #1	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	4802.9	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #10	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	4859.6	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #11	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4824.9	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #12	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4856.7	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #13	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4846.4	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #14	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4811.4	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #15	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4885.1	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #16	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	4792.6	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #17	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4782.2	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #18	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4781.4	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #19	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4765.6	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #2	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	4784.5	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #20	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4734.9	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #21	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4808.2	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #22	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4789.9	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #23	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4766.5	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #24	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4760.9	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #25	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4728.4	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #26	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4796.6	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #27	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4788.0	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #28	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4732.5	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #29	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4705.0	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #3	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4751.7	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #30	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4769.7	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #31	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4758.7	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #32	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4721.2	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #33	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4790.5	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #34	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4797.2	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #35	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4787.2	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #36	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4790.9	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #4	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4781.0	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #5	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	4911.8	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #6	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4773.8	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #7	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4739.5	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #8	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4816.5	Semi standard non polar	33892256
Aloinoside B,2TMS,isomer #9	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	4874.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #1	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	4671.9	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #10	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	4787.2	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #11	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4662.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #12	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4620.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #13	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4699.9	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #14	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4674.0	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #15	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4732.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #16	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4629.8	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #17	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4581.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #18	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4662.9	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #19	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4786.0	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #2	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4651.8	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #20	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4655.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #21	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4610.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #22	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4693.5	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #23	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4779.2	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #24	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4720.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #25	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4819.4	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #26	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4680.7	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #27	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4673.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #28	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4658.2	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #29	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	4741.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #3	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4665.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #30	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4711.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #31	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4731.0	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #32	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4716.5	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #33	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4662.4	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #34	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4757.7	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #35	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4736.7	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #36	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4722.8	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #37	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4734.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #38	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4680.9	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #39	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4765.0	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #4	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	4781.7	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #40	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4739.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #41	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4689.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #42	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4637.0	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #43	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4719.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #44	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4733.7	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #45	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4673.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #46	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4761.7	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #47	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4745.4	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #48	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4737.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #49	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4723.4	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #5	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4642.5	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #50	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4688.0	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #51	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4664.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #52	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4666.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #53	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4628.4	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #54	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4700.8	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #55	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4671.5	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #56	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4640.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #57	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4588.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #58	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4667.9	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #59	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4659.5	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #6	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4597.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #60	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4616.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #61	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4693.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #62	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4668.2	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #63	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4660.2	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #64	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4650.4	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #65	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4716.8	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #66	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4674.4	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #67	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4625.7	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #68	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4696.7	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #69	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4654.8	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #7	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4690.0	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #70	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4613.3	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #71	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4684.0	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #72	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4687.8	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #73	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4675.5	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #74	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4662.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #75	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4674.8	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #76	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4627.0	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #77	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4698.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #78	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4647.1	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #79	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4636.4	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #8	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4676.5	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #80	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4621.2	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #81	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4678.2	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #82	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4670.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #83	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4653.6	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #84	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4715.8	Semi standard non polar	33892256
Aloinoside B,3TMS,isomer #9	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4661.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #1	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4554.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #10	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4449.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #100	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4539.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #101	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4517.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #102	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4525.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #103	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4463.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #104	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4560.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #105	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4496.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #106	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4506.5	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #107	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4489.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #108	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4521.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #109	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4527.7	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #11	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4544.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #110	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4505.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #111	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4573.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #112	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4551.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #113	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4492.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #114	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4585.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #115	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4514.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #116	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4525.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #117	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4502.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #118	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4515.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #119	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4524.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #12	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4627.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #120	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4500.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #121	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4577.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #122	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4504.7	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #123	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4515.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #124	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4490.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #125	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4523.5	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #126	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4568.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #13	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4507.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #14	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4455.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #15	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4554.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #16	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4610.7	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #17	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4544.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #18	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4660.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #19	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4518.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #2	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4529.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #20	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4521.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #21	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4509.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #22	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4577.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #23	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4625.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #24	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4526.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #25	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4471.5	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #26	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4561.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #27	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4615.5	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #28	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4515.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #29	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4459.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #3	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	4636.5	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #30	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4553.5	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #31	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4617.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #32	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4562.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #33	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4664.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #34	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4535.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #35	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4537.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #36	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4520.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #37	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4616.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #38	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4515.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #39	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4459.7	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #4	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4515.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #40	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4550.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #41	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4571.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #42	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4513.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #43	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4610.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #44	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4495.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #45	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4494.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #46	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4476.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #47	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4613.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #48	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4549.7	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #49	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4654.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #5	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4466.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #50	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4527.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #51	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4530.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #52	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4510.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #53	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4633.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #54	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4633.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #55	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4615.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #56	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4581.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #57	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4605.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #58	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4578.7	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #59	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4582.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #6	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4563.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #60	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4516.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #61	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4621.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #62	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4592.7	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #63	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4546.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #64	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4489.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #65	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4589.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #66	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4571.5	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #67	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4504.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #68	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4612.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #69	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4575.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #7	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4542.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #70	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4578.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #71	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4566.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #72	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4621.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #73	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4574.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #74	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4515.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #75	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4605.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #76	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4567.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #77	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4504.4	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #78	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4597.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #79	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4587.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #8	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O	4602.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #80	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4589.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #81	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4574.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #82	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4569.5	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #83	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4507.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #84	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4599.8	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #85	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4538.5	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #86	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4539.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #87	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4522.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #88	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4579.7	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #89	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4580.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #9	CC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4500.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #90	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4563.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #91	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4629.9	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #92	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	4563.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #93	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4540.3	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #94	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4479.0	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #95	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4576.2	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #96	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	4508.1	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #97	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	4448.7	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #98	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	4547.6	Semi standard non polar	33892256
Aloinoside B,4TMS,isomer #99	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4531.7	Semi standard non polar	33892256
Aloinoside B,1TBDMS,isomer #1	CC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	5092.5	Semi standard non polar	33892256
Aloinoside B,1TBDMS,isomer #2	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	5169.2	Semi standard non polar	33892256
Aloinoside B,1TBDMS,isomer #3	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	5103.8	Semi standard non polar	33892256
Aloinoside B,1TBDMS,isomer #4	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	5129.1	Semi standard non polar	33892256
Aloinoside B,1TBDMS,isomer #5	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3=C2)C(O)C(O)C1O	5116.9	Semi standard non polar	33892256
Aloinoside B,1TBDMS,isomer #6	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O	5120.8	Semi standard non polar	33892256
Aloinoside B,1TBDMS,isomer #7	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5119.3	Semi standard non polar	33892256
Aloinoside B,1TBDMS,isomer #8	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5105.0	Semi standard non polar	33892256
Aloinoside B,1TBDMS,isomer #9	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5155.1	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #1	CC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	5175.2	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #10	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	5254.8	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #11	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3=C2)C(O)C(O)C1O	5226.6	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #12	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O	5248.7	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #13	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5239.0	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #14	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5216.7	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #15	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5280.9	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #16	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	5189.3	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #17	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3=C2)C(O)C(O)C1O	5192.1	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #18	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O	5182.9	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #19	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5165.6	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #2	CC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O	5179.7	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #20	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5142.7	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #21	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5219.5	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #22	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C3=C2)C(O)C(O)C1O	5196.3	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #23	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O	5180.8	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #24	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5164.2	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #25	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5147.4	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #26	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5215.7	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #27	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O	5195.7	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #28	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5143.6	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #29	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5129.9	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #3	CC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3=C2)C(O)C(O)C1O	5153.6	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #30	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5196.8	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #31	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5157.2	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #32	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5139.2	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #33	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5209.9	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #34	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5211.4	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #35	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5208.4	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #36	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5209.9	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #4	CC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O	5174.5	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #5	CC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	5282.9	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #6	CC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5169.4	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #7	CC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5142.5	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #8	CC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(C4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5212.6	Semi standard non polar	33892256
Aloinoside B,2TBDMS,isomer #9	CC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C3=C2)C(O)C(O)C1O	5241.6	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 - Aloinoside B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uka-4600970000-e374fdd44ac775565090	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4800398000-181b968b2260751a004d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS ("Aloinoside B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aloinoside B GC-MS (TMS_2_14) - 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 - Aloinoside B 10V, Positive-QTOF	splash10-0uxs-0101790000-a34850cf5d5886725137	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 20V, Positive-QTOF	splash10-0udi-1343920000-c83c38bea258679c4170	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 40V, Positive-QTOF	splash10-0uy1-2496720000-c41ee0b23d95f2f78adc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 10V, Negative-QTOF	splash10-03di-3310490000-5c3c1883c41d8909f7e2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 20V, Negative-QTOF	splash10-0002-6901350000-a5bbd418e20b796ad9aa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 40V, Negative-QTOF	splash10-0a4l-9202400000-df9885d4cd83e64aa093	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 10V, Positive-QTOF	splash10-0gb9-0031930000-1f8f3eb77fe986c42e72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 20V, Positive-QTOF	splash10-0pvi-0261910000-c5eaffbc56e1d105ec98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 40V, Positive-QTOF	splash10-066u-5251920000-5e04681e7516a0d11b87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 10V, Negative-QTOF	splash10-03di-0400890000-c59450273d40f64a6f0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 20V, Negative-QTOF	splash10-0aos-5003950000-1e311d9e0a1fa3ab86ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aloinoside B 40V, Negative-QTOF	splash10-0a4l-9110310000-fce680f2ef50af78cd85	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014533

KNApSAcK ID

C00054569

Chemspider ID

277138

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

313324

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851611

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Aloinoside B (HMDB0035784)

MOL for HMDB0035784 (Aloinoside B)

3D MOL for HMDB0035784 (Aloinoside B)

3D SDF for HMDB0035784 (Aloinoside B)

3D-SDF for HMDB0035784 (Aloinoside B)

PDB for HMDB0035784 (Aloinoside B)

3D PDB for HMDB0035784 (Aloinoside B)

SMILES for HMDB0035784 (Aloinoside B)

INCHI for HMDB0035784 (Aloinoside B)

Structure for HMDB0035784 (Aloinoside B)

3D Structure for HMDB0035784 (Aloinoside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra