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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:14:42 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034405

Secondary Accession Numbers

HMDB34405

Metabolite Identification

Common Name

w-O-beta-D-Glucopyranosylaloeemodin

Description

w-O-beta-D-Glucopyranosylaloeemodin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. w-O-beta-D-Glucopyranosylaloeemodin has been detected, but not quantified in, green vegetables. This could make W-O-beta-D-glucopyranosylaloeemodin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on w-O-beta-D-Glucopyranosylaloeemodin.

Structure

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


  Mrv0541 05061307472D          

 31 34  0  0  0  0            999 V2000
    5.0013    1.2375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    4.2868    2.4750    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    0.8250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  2  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0034405
     RDKit          3D
w-O-beta-D-Glucopyranosylaloeemodin
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8657    2.0516    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.0308    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    0.8894    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    1.9283    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867    1.8676   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    0.7691   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -0.2908   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -1.3444   -1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.2284   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.2744   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -2.3072   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -1.1260    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -2.1540   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -3.2503   -0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -2.0279    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.9170    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.8739    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -0.5292    1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.7169    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.6559   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.0717   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -1.4420   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445   -2.0129   -2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    0.3850   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    0.6754   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    1.5183    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7334    1.4116    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    1.6030    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    2.9411    1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    0.0885    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.0227    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.7956    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086    2.6859    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    0.7009   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -2.1755   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -3.9926   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -2.8411    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.9201    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.2690    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.1854    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.4619   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -1.6569   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -1.9392   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -2.1588   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.5162   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.5156   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939    2.4633   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    1.1678    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.3273    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    3.4001    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.9626    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  2  0
 31  2  1  0
  9  3  1  0
 31 12  1  0
 28 19  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END


  Mrv0541 05061307472D          

 31 34  0  0  0  0            999 V2000
    5.0013    1.2375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    4.2868    2.4750    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    0.8250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  2  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034405

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2

> <INCHI_KEY>
ASQHVCDULHERIH-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.41926404818583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.0733900183333331

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.662518675130151

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.999880602317376

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835536334963

> <JCHEM_POLAR_SURFACE_AREA>
173.97999999999996

> <JCHEM_REFRACTIVITY>
104.34199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034405
     RDKit          3D
w-O-beta-D-Glucopyranosylaloeemodin
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8657    2.0516    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.0308    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    0.8894    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    1.9283    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867    1.8676   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    0.7691   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -0.2908   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -1.3444   -1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.2284   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.2744   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -2.3072   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -1.1260    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -2.1540   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -3.2503   -0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -2.0279    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.9170    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.8739    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -0.5292    1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.7169    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.6559   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.0717   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -1.4420   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445   -2.0129   -2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    0.3850   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    0.6754   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    1.5183    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7334    1.4116    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    1.6030    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    2.9411    1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    0.0885    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.0227    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.7956    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086    2.6859    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    0.7009   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -2.1755   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -3.9926   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -2.8411    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.9201    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.2690    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.1854    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.4619   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -1.6569   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -1.9392   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -2.1588   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.5162   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.5156   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939    2.4633   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    1.1678    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.3273    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    3.4001    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.9626    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  2  0
 31  2  1  0
  9  3  1  0
 31 12  1  0
 28 19  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   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  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   6.160   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      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    9                                                       
CONECT    3    1   11                                                       
CONECT    4    8   10                                                       
CONECT    5    8   12                                                       
CONECT    6   13   22                                                       
CONECT    7    8   30                                                       
CONECT    8    4    5    7                                                  
CONECT    9    2   14   16                                                  
CONECT   10    4   15   16                                                  
CONECT   11    3   14   23                                                  
CONECT   12    5   15   24                                                  
CONECT   13    6   17   31                                                  
CONECT   14    9   11   18                                                  
CONECT   15   10   12   18                                                  
CONECT   16    9   10   25                                                  
CONECT   17   13   19   26                                                  
CONECT   18   14   15   27                                                  
CONECT   19   17   20   28                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   30   31                                                  
CONECT   22    6                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30    7   21                                                       
CONECT   31   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0034405
HETATM    1  O1  UNL     1       2.866   2.052   1.685  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.149   1.031   0.990  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.444   0.889   0.332  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.348   1.928   0.505  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.587   1.868  -0.083  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.891   0.769  -0.831  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.992  -0.291  -1.018  1.00  0.00           C  
HETATM    8  O2  UNL     1       6.370  -1.344  -1.773  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.756  -0.228  -0.430  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.757  -1.274  -0.565  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.006  -2.307  -1.251  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.466  -1.126   0.096  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.540  -2.154  -0.061  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.885  -3.250  -0.825  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.321  -2.028   0.554  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.005  -0.917   1.318  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.328  -0.874   1.940  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.371  -0.529   1.122  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.287   0.717   0.532  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.227   0.656  -0.853  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.316   0.072  -1.445  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.131  -1.442  -1.609  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.245  -2.013  -2.211  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.633   0.385  -0.839  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.600   0.675  -1.830  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.634   1.518   0.134  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.733   1.412   0.988  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.411   1.603   0.997  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.008   2.941   1.026  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.909   0.088   1.469  1.00  0.00           C  
HETATM   31  C21 UNL     1       2.156  -0.023   0.848  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.073   2.796   1.110  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.309   2.686   0.049  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.870   0.701  -1.307  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.979  -2.176  -2.060  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.184  -3.993  -0.924  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.391  -2.841   0.421  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.551  -1.920   2.301  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.311  -0.269   2.893  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.342   1.185   0.872  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.335   0.462  -2.507  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.268  -1.657  -2.283  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.918  -1.939  -0.659  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.993  -2.159  -1.606  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.026  -0.516  -0.320  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.290   1.516  -2.289  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.794   2.463  -0.448  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.462   1.168   1.920  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.622   1.327   2.059  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.351   3.400   1.826  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.721   0.963   2.042  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4    9
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8    9    9
CONECT    8   35
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   36
CONECT   15   16   16   37
CONECT   16   17   30
CONECT   17   18   38   39
CONECT   18   19
CONECT   19   20   28   40
CONECT   20   21
CONECT   21   22   24   41
CONECT   22   23   42   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   50
CONECT   30   31   31   51
END

HMDB0034405
     RDKit          3D
w-O-beta-D-Glucopyranosylaloeemodin
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.8657    2.0516    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.0308    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    0.8894    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    1.9283    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867    1.8676   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    0.7691   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -0.2908   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -1.3444   -1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.2284   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.2744   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -2.3072   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -1.1260    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -2.1540   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -3.2503   -0.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -2.0279    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.9170    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.8739    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -0.5292    1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.7169    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.6559   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.0717   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -1.4420   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445   -2.0129   -2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    0.3850   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    0.6754   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    1.5183    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7334    1.4116    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    1.6030    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    2.9411    1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    0.0885    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.0227    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.7956    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086    2.6859    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    0.7009   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -2.1755   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -3.9926   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -2.8411    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.9201    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.2690    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.1854    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    0.4619   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -1.6569   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -1.9392   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -2.1588   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.5162   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904    1.5156   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939    2.4633   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    1.1678    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.3273    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    3.4001    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.9626    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  2  0
 31  2  1  0
  9  3  1  0
 31 12  1  0
 28 19  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
W-O-b-D-Glucopyranosylaloeemodin	Generator
W-O-Β-D-glucopyranosylaloeemodin	Generator

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

50488-89-6

SMILES

OCC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2

InChI Key

ASQHVCDULHERIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Hexose monosaccharide
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
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034405)
Cytoplasm (HMDB: HMDB0034405)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034405)

Source

Exogenous

Food

Food (HMDB: HMDB0034405)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034405)

Not Available

Nutrient (HMDB: HMDB0034405)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 189 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.77 g/L	ALOGPS
logP	0.79	ALOGPS
logP	1.07	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.34 m³·mol⁻¹	ChemAxon
Polarizability	42.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	201.252	31661259
DarkChem	[M-H]-	194.96	31661259
DeepCCS	[M+H]+	195.571	30932474
DeepCCS	[M-H]-	193.176	30932474
DeepCCS	[M-2H]-	226.331	30932474
DeepCCS	[M+Na]+	201.484	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.6	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
w-O-beta-D-Glucopyranosylaloeemodin	OCC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O	4629.4	Standard polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin	OCC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O	3766.3	Standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin	OCC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O	4046.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
w-O-beta-D-Glucopyranosylaloeemodin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O	3922.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(COC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3915.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O)C(O)C3O)C=C1C2=O	3946.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TMS,isomer #4	C[Si](C)(C)OC1C(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)OC(CO)C(O)C1O	3849.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C1O	3873.4	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C1O	3886.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O	3798.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1C2=O	3804.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1C2=O	3776.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1C2=O	3765.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C1O	3729.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #14	C[Si](C)(C)OC1C(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)OC(CO)C(O)C1O[Si](C)(C)C	3742.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C1O[Si](C)(C)C	3728.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O	3837.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	3753.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	3774.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	3790.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3775.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3744.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3730.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(COC3OC(CO)C(O)C(O)C3O)C=C1C2=O	3875.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O	3790.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3699.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3664.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3674.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #13	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C1C2=O	3779.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3674.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C1C2=O	3722.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C1C2=O	3729.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1C2=O	3680.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1C2=O	3696.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1C2=O	3689.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	3694.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3692.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	3691.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	3724.5	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	3718.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	3712.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	3748.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3704.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3744.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	3693.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3736.5	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3667.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C1C2=O	3672.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C1C2=O	3687.4	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1C2=O	3676.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1C2=O	3668.5	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	3690.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	3720.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3669.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3717.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3661.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3681.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3728.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3674.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3672.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3708.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3666.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3714.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3721.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,5TMS,isomer #6	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C1C2=O	3660.4	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3722.5	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O	4145.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(COC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4119.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O)C(O)C3O)C=C1C2=O	4158.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)OC(CO)C(O)C1O	4120.4	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C1O	4135.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C1O	4153.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O	4245.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C1C2=O	4302.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1C2=O	4280.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1C2=O	4258.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4264.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4281.5	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4264.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O	4287.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4245.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4263.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4271.5	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4263.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4237.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4224.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(COC3OC(CO)C(O)C(O)C3O)C=C1C2=O	4335.7	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(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(=O)C3=C2)C(O)C(O)C1O	4449.4	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4417.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4340.5	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4353.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C1C2=O	4465.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4359.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1C2=O	4440.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1C2=O	4426.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1C2=O	4398.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1C2=O	4402.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C1C2=O	4415.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4347.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4402.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4354.8	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4376.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4394.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4406.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4425.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4416.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4457.5	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(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(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4542.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)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	4622.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4463.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C1C2=O	4543.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C1C2=O	4543.4	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C1C2=O	4552.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C1C2=O	4509.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(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(=O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4556.2	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(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(=O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4573.6	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4503.0	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4546.9	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4499.3	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4543.1	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(=O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4599.4	Semi standard non polar	33892256
w-O-beta-D-Glucopyranosylaloeemodin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4C(=O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4541.7	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 - w-O-beta-D-Glucopyranosylaloeemodin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w90-7914700000-a5f16472b36579ae0a5f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin GC-MS (3 TMS) - 70eV, Positive	splash10-001i-7342019000-fee0d0f05d625fd19769	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 6V, Negative-QTOF	splash10-0udi-0190000000-d0bb711f66f6ec4c20d9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 10V, Positive-QTOF	splash10-00lr-0121900000-c06df0be5f13473604c5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 20V, Positive-QTOF	splash10-00di-1792300000-08cc2a5bd96f399643d0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 40V, Positive-QTOF	splash10-00dl-9762000000-05d82aee5ad8ca542bda	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 10V, Negative-QTOF	splash10-001i-1120900000-540482ae8b7c0e06a6c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 20V, Negative-QTOF	splash10-044i-8784900000-ec6ae516787114f7fb20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 40V, Negative-QTOF	splash10-05to-9160000000-51cbea02df6e721ae20b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 10V, Positive-QTOF	splash10-0ff0-0081900000-c9940f2f452fc4448407	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 20V, Positive-QTOF	splash10-0uk9-0093100000-f2ffe79932bdea0baf77	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 40V, Positive-QTOF	splash10-0pvj-3292000000-5a5c452a9879f7e81b5a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 10V, Negative-QTOF	splash10-001i-0210900000-2e39361464ee80662b1c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 20V, Negative-QTOF	splash10-0gb9-3191300000-16dd2f91fd9982782355	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - w-O-beta-D-Glucopyranosylaloeemodin 40V, Negative-QTOF	splash10-0udu-4191000000-4ae552efdfb8a9e4aa19	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

FDB012795

KNApSAcK ID

Not Available

Chemspider ID

26503152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462441

PDB ID

Not Available

ChEBI ID

176082

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for w-O-beta-D-Glucopyranosylaloeemodin (HMDB0034405)

MOL for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

3D MOL for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

3D SDF for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

3D-SDF for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

PDB for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

3D PDB for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

SMILES for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

INCHI for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

Structure for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

3D Structure for HMDB0034405 (w-O-beta-D-Glucopyranosylaloeemodin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra