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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:38:14 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039253

Secondary Accession Numbers

HMDB39253

Metabolite Identification

Common Name

Crosatoside B

Description

Crosatoside B belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on Crosatoside B.

Structure

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


  Mrv0541 05061310572D          

 31 33  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28  7  1  0  0  0  0
 28 20  1  0  0  0  0
 29  9  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 20  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  1  0  0  0  0
M  END

HMDB0039253
     RDKit          3D
Crosatoside B
 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.8804    2.7789   -2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.6979   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    0.5173   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -0.1520   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.2981   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -1.3539    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.4466   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.3901   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    0.3674   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.0103    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    1.8194    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.1383    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    3.9778    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.4708    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167    4.3076    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.1412    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    1.3056    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -2.6756   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -3.6698   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -4.9789   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -5.3504   -0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -3.7030    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -3.5108    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -2.5073    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -2.1311    2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -0.2985   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -0.6584   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.0950    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    1.1801    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    2.1530   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.0023    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    2.4731   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    3.6901   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    3.0270   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    1.6751   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    0.5281    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.4326    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.4096    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.3502   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    1.1198   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    1.7414    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.3081    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    3.5944   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    5.0298    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    4.3650    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.7829    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    0.2794    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -3.4827   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -5.7475   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -4.8471   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -6.2712   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -4.6425    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -3.7197    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.8168    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -2.2908    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -0.9469    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -1.1194   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.2312    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417    1.8779    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    2.8344   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.6809    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  6  1  0
 17 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
M  END


  Mrv0541 05061310572D          

 31 33  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28  7  1  0  0  0  0
 28 20  1  0  0  0  0
 29  9  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 20  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039253

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3

> <INCHI_KEY>
BMZAMCOQJLZXCY-UHFFFAOYSA-N

> <FORMULA>
C20H30O11

> <MOLECULAR_WEIGHT>
446.4456

> <EXACT_MASS>
446.178811802

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.71651623846343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3037693926666667

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.104409089866891

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.196796653404187

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083637225959

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
102.89269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039253
     RDKit          3D
Crosatoside B
 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.8804    2.7789   -2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.6979   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    0.5173   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -0.1520   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.2981   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -1.3539    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.4466   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.3901   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    0.3674   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.0103    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    1.8194    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.1383    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    3.9778    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.4708    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167    4.3076    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.1412    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    1.3056    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -2.6756   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -3.6698   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -4.9789   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -5.3504   -0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -3.7030    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -3.5108    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -2.5073    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -2.1311    2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -0.2985   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -0.6584   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.0950    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    1.1801    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    2.1530   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.0023    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    2.4731   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    3.6901   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    3.0270   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    1.6751   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    0.5281    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.4326    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.4096    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.3502   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    1.1198   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    1.7414    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.3081    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    3.5944   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    5.0298    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    4.3650    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.7829    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    0.2794    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -3.4827   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -5.7475   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -4.8471   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -6.2712   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -4.6425    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -3.7197    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.8168    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -2.2908    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -0.9469    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -1.1194   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.2312    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417    1.8779    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    2.8344   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.6809    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  6  1  0
 17 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    7   10                                                       
CONECT    7    6   28                                                       
CONECT    8   12   21                                                       
CONECT    9    1   13   29                                                  
CONECT   10    2    3    6                                                  
CONECT   11    4    5   22                                                  
CONECT   12    8   14   30                                                  
CONECT   13    9   15   23                                                  
CONECT   14   12   16   24                                                  
CONECT   15   13   17   25                                                  
CONECT   16   14   18   26                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   20   31                                                  
CONECT   19   17   29   31                                                  
CONECT   20   18   28   30                                                  
CONECT   21    8                                                            
CONECT   22   11                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28    7   20                                                       
CONECT   29    9   19                                                       
CONECT   30   12   20                                                       
CONECT   31   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0039253
HETATM    1  C1  UNL     1      -1.880   2.779  -2.128  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.913   1.698  -1.773  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.246   0.517  -1.694  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.346  -0.152  -0.497  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.616  -1.298  -0.500  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.567  -1.354   0.388  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.727  -1.447  -0.401  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.886  -0.390  -1.261  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.975   0.367  -0.901  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.905   1.010   0.443  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.137   1.819   0.728  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.139   3.138   0.349  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.213   3.978   0.558  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.333   3.471   1.174  1.00  0.00           C  
HETATM   15  O4  UNL     1       6.417   4.308   1.388  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.335   2.141   1.557  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.247   1.306   1.341  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.892  -2.676  -1.039  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.047  -3.670  -0.624  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.456  -4.979  -1.254  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.734  -5.350  -0.926  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.052  -3.703   0.886  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.339  -3.511   1.335  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.778  -2.507   1.326  1.00  0.00           C  
HETATM   25  O8  UNL     1      -0.474  -2.131   2.630  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.788  -0.299  -0.147  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.595  -0.658  -1.218  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.258   1.095   0.272  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.629   1.180   0.369  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.638   2.153  -0.572  1.00  0.00           C  
HETATM   31  O11 UNL     1      -2.791   3.002   0.175  1.00  0.00           O  
HETATM   32  H1  UNL     1      -1.259   2.473  -2.991  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.467   3.690  -2.364  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.256   3.027  -1.248  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.602   1.675  -2.666  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.891   0.528   0.284  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.461  -0.433   0.999  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.535  -1.410   0.358  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.853  -0.350  -0.871  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.230   1.120  -1.701  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.053   1.741   0.407  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.783   0.308   1.287  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.276   3.594  -0.143  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.210   5.030   0.255  1.00  0.00           H  
HETATM   45  H14 UNL     1       7.129   4.365   0.656  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.231   1.783   2.035  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.263   0.279   1.643  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.021  -3.483  -0.906  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.304  -5.747  -0.959  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.335  -4.847  -2.351  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.701  -6.271  -0.519  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.395  -4.642   1.280  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.042  -3.720   0.676  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.848  -2.817   1.295  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.226  -2.291   3.232  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.958  -0.947   0.749  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.410  -1.119  -0.965  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.858   1.231   1.319  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.842   1.878   1.041  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.475   2.834  -0.910  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.680   2.681   1.094  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4
CONECT    4    5   26   36
CONECT    5    6
CONECT    6    7   24   37
CONECT    7    8   18   38
CONECT    8    9
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   12   17
CONECT   12   13   43
CONECT   13   14   14   44
CONECT   14   15   16
CONECT   15   45
CONECT   16   17   17   46
CONECT   17   47
CONECT   18   19
CONECT   19   20   22   48
CONECT   20   21   49   50
CONECT   21   51
CONECT   22   23   24   52
CONECT   23   53
CONECT   24   25   54
CONECT   25   55
CONECT   26   27   28   56
CONECT   27   57
CONECT   28   29   30   58
CONECT   29   59
CONECT   30   31   60
CONECT   31   61
END

HMDB0039253
     RDKit          3D
Crosatoside B
 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.8804    2.7789   -2.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.6979   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    0.5173   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -0.1520   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.2981   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -1.3539    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.4466   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.3901   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    0.3674   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.0103    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    1.8194    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.1383    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    3.9778    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.4708    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167    4.3076    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.1412    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    1.3056    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -2.6756   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -3.6698   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -4.9789   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -5.3504   -0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -3.7030    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -3.5108    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -2.5073    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -2.1311    2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -0.2985   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -0.6584   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.0950    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    1.1801    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    2.1530   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.0023    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    2.4731   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    3.6901   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    3.0270   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    1.6751   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    0.5281    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -0.4326    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.4096    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.3502   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    1.1198   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    1.7414    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.3081    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    3.5944   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    5.0298    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    4.3650    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.7829    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    0.2794    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -3.4827   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -5.7475   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -4.8471   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -6.2712   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -4.6425    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -3.7197    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.8168    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -2.2908    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -0.9469    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -1.1194   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.2312    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417    1.8779    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    2.8344   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.6809    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  2  1  0
 24  6  1  0
 17 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₁₁

Average Molecular Weight

446.4456

Monoisotopic Molecular Weight

446.178811802

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

139742-28-2

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3

InChI Key

BMZAMCOQJLZXCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	254000 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	13.3 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.89 m³·mol⁻¹	ChemAxon
Polarizability	43.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.484	31661259
DarkChem	[M-H]-	191.079	31661259
DeepCCS	[M+H]+	198.109	30932474
DeepCCS	[M-H]-	195.731	30932474
DeepCCS	[M-2H]-	230.043	30932474
DeepCCS	[M+Na]+	205.397	30932474
AllCCS	[M+H]+	204.7	32859911
AllCCS	[M+H-H2O]+	202.7	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.2	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	198.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Crosatoside B	CC1OC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	4614.1	Standard polar	33892256
Crosatoside B	CC1OC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	4034.4	Standard non polar	33892256
Crosatoside B	CC1OC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C(O)C(O)C1O	3839.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Crosatoside B,1TMS,isomer #1	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3784.0	Semi standard non polar	33892256
Crosatoside B,1TMS,isomer #2	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3777.9	Semi standard non polar	33892256
Crosatoside B,1TMS,isomer #3	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3802.1	Semi standard non polar	33892256
Crosatoside B,1TMS,isomer #4	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	3807.8	Semi standard non polar	33892256
Crosatoside B,1TMS,isomer #5	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3787.4	Semi standard non polar	33892256
Crosatoside B,1TMS,isomer #6	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3757.4	Semi standard non polar	33892256
Crosatoside B,1TMS,isomer #7	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3795.5	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #1	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3754.9	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #10	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3698.8	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #11	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3738.0	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #12	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3783.4	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #13	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3753.4	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #14	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3722.8	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #15	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3767.5	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #16	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3748.4	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #17	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3713.4	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #18	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3763.0	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #19	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3734.8	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #2	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3751.3	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #20	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3732.0	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #21	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3727.5	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #3	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3747.6	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #4	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3724.6	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #5	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3695.0	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #6	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3734.7	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #7	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3757.1	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #8	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3765.1	Semi standard non polar	33892256
Crosatoside B,2TMS,isomer #9	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3727.0	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #1	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3671.9	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #10	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3644.9	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #11	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3623.9	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #12	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3668.3	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #13	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3633.9	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #14	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3647.2	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #15	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3645.4	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #16	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3701.3	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #17	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3692.8	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #18	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3658.5	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #19	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3704.1	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #2	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3696.2	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #20	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3697.5	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #21	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3672.7	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #22	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3711.5	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #23	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3646.9	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #24	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3657.3	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #25	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3660.4	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #26	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3692.8	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #27	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3658.0	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #28	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3705.7	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #29	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3652.5	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #3	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3674.6	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #30	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3674.2	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #31	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3673.0	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #32	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3692.2	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #33	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3690.1	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #34	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3686.7	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #35	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3663.5	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #4	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3644.0	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #5	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3685.7	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #6	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3700.9	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #7	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3654.1	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #8	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3635.0	Semi standard non polar	33892256
Crosatoside B,3TMS,isomer #9	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3675.2	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #1	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3611.9	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #10	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3556.4	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #11	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3628.7	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #12	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3605.6	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #13	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3654.5	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #14	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3526.9	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #15	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3545.3	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #16	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3552.3	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #17	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3531.0	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #18	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3536.8	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #19	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3550.3	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #2	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3554.3	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #20	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3551.9	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #21	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3607.4	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #22	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3587.4	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #23	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3642.5	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #24	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3566.3	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #25	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3587.7	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #26	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3588.7	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #27	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3610.2	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #28	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3617.0	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #29	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3626.6	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #3	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3532.5	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #30	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3574.8	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #31	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3560.6	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #32	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3590.9	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #33	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3592.4	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #34	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3596.9	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #35	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3599.6	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #4	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3589.6	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #5	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3563.7	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #6	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3538.5	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #7	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3596.2	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #8	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3533.9	Semi standard non polar	33892256
Crosatoside B,4TMS,isomer #9	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3562.7	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #1	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3510.9	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #10	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3436.9	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #11	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3484.4	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #12	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3506.2	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #13	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3506.1	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #14	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3463.5	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #15	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3444.8	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #16	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3485.7	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #17	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3518.1	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #18	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3524.5	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #19	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3458.7	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #2	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3493.7	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #20	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3523.3	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #21	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3486.8	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #3	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3562.5	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #4	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3419.5	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #5	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3460.9	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #6	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3468.4	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #7	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3400.9	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #8	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3427.3	Semi standard non polar	33892256
Crosatoside B,5TMS,isomer #9	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3434.4	Semi standard non polar	33892256
Crosatoside B,6TMS,isomer #1	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3386.4	Semi standard non polar	33892256
Crosatoside B,6TMS,isomer #2	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3409.4	Semi standard non polar	33892256
Crosatoside B,6TMS,isomer #3	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3420.9	Semi standard non polar	33892256
Crosatoside B,6TMS,isomer #4	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3377.9	Semi standard non polar	33892256
Crosatoside B,6TMS,isomer #5	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3324.7	Semi standard non polar	33892256
Crosatoside B,6TMS,isomer #6	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3383.1	Semi standard non polar	33892256
Crosatoside B,6TMS,isomer #7	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3422.5	Semi standard non polar	33892256
Crosatoside B,1TBDMS,isomer #1	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4031.2	Semi standard non polar	33892256
Crosatoside B,1TBDMS,isomer #2	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4027.3	Semi standard non polar	33892256
Crosatoside B,1TBDMS,isomer #3	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4028.3	Semi standard non polar	33892256
Crosatoside B,1TBDMS,isomer #4	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	4042.1	Semi standard non polar	33892256
Crosatoside B,1TBDMS,isomer #5	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4025.1	Semi standard non polar	33892256
Crosatoside B,1TBDMS,isomer #6	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4017.0	Semi standard non polar	33892256
Crosatoside B,1TBDMS,isomer #7	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4049.8	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #1	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4206.7	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #10	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4130.9	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #11	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4173.4	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #12	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	4212.4	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #13	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4140.8	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #14	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4132.7	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #15	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4177.3	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #16	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4182.7	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #17	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4183.2	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #18	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4220.1	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #19	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4143.9	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #2	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4165.7	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #20	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4152.2	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #21	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4156.5	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #3	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4170.5	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #4	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4135.9	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #5	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4127.8	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #6	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4167.4	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #7	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4210.2	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #8	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4184.2	Semi standard non polar	33892256
Crosatoside B,2TBDMS,isomer #9	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4140.6	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #1	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4320.2	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #10	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4190.1	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #11	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4185.3	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #12	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4234.9	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #13	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4200.7	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #14	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4205.6	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #15	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4219.5	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #16	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	4334.3	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #17	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4295.6	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #18	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4297.2	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #19	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4331.0	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #2	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4313.9	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #20	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4250.2	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #21	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4243.1	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #22	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4294.4	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #23	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4204.2	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #24	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4211.4	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #25	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4221.8	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #26	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4297.3	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #27	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4290.8	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #28	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4333.5	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #29	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4217.3	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #3	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4290.5	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #30	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4226.3	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #31	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4237.0	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #32	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4301.4	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #33	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4299.0	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #34	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4306.8	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #35	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4227.4	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #4	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4298.4	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #5	CC1OC(OC2C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4328.4	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #6	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4296.2	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #7	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4209.6	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #8	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4211.8	Semi standard non polar	33892256
Crosatoside B,3TBDMS,isomer #9	CC1OC(OC2C(OCCC3=CC=C(O)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4259.2	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 - Crosatoside B GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-9627600000-eb62bcdff4a1990d2781	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crosatoside B GC-MS (3 TMS) - 70eV, Positive	splash10-0002-8700309000-09ba843cfc9ab2466d4f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crosatoside B GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crosatoside B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crosatoside B GC-MS ("Crosatoside B,3TBDMS,#10" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Crosatoside B 10V, Positive-QTOF	splash10-0una-1977800000-25fa8d0ec5a50f7bc91d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 20V, Positive-QTOF	splash10-00ei-0931000000-2d5c5db716c357b78e13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 40V, Positive-QTOF	splash10-0239-4940000000-217c31c6c4e469e77990	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 10V, Negative-QTOF	splash10-0002-2962600000-63c67a225db7d3d7ca65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 20V, Negative-QTOF	splash10-03dj-1931100000-37d30058d4efb5a73c2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 40V, Negative-QTOF	splash10-0c04-8920000000-c1f8dafd917b04467223	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 10V, Negative-QTOF	splash10-0002-0547900000-c59094211d1ae699a410	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 20V, Negative-QTOF	splash10-0a4i-6549000000-d8030d80d73ba192ea2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 40V, Negative-QTOF	splash10-056r-7942000000-afa18ffeb41564045e95	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 10V, Positive-QTOF	splash10-0fl3-1954300000-fa38d25181bd221cbc4a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 20V, Positive-QTOF	splash10-0gz9-0931000000-4caa66d7abe1450e48a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crosatoside B 40V, Positive-QTOF	splash10-007d-9201000000-a71e6041a5bf49b17e54	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB018792

KNApSAcK ID

C00053984

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752590

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875491

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 Crosatoside B (HMDB0039253)

MOL for HMDB0039253 (Crosatoside B)

3D MOL for HMDB0039253 (Crosatoside B)

3D SDF for HMDB0039253 (Crosatoside B)

3D-SDF for HMDB0039253 (Crosatoside B)

PDB for HMDB0039253 (Crosatoside B)

3D PDB for HMDB0039253 (Crosatoside B)

SMILES for HMDB0039253 (Crosatoside B)

INCHI for HMDB0039253 (Crosatoside B)

Structure for HMDB0039253 (Crosatoside B)

3D Structure for HMDB0039253 (Crosatoside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra