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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:14:12 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038887

Secondary Accession Numbers

HMDB38887

Metabolite Identification

Common Name

Glucoemodin

Description

Glucoemodin 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. Glucoemodin has been detected, but not quantified in, green vegetables. This could make glucoemodin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucoemodin.

Structure

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


  Mrv0541 05061310432D          

 31 34  0  0  0  0            999 V2000
    5.7158    0.8250    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
   -1.4289   -1.6500    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
    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
   -0.7145   -1.2375    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
    0.0000   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -2.4750    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  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  8  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

HMDB0038887
     RDKit          3D
Glucoemodin
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.9995    0.1434    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821   -0.2050    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -0.9997    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -1.3468   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.1331   -1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.8732   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -0.0638    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    0.2428    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    0.4380    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    1.1670    2.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.0974    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    0.5726    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.2493    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.7616    0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.5487    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -0.0414    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912   -0.4417    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -0.1657    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.8806    2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    0.0744   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.8565   -1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.4519   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062    2.4069   -1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    1.8703   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    2.4958    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.5482   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -1.0548   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -1.8332   -2.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.7071   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -1.2158   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -1.9297   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881   -0.6278    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    1.1514    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.2439    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384   -1.3690   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -2.5444   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    0.8680    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    1.1919    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -0.0739   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -1.5699    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023   -0.5934    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806    0.9102    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2164   -0.3620    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130    0.1027   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -1.7393   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    1.4369   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    2.8867   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    2.5612   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225    3.4340    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -0.8128   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -2.3180   -2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  8  2  1  0
 29 11  1  0
 30  6  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
M  END


  Mrv0541 05061310432D          

 31 34  0  0  0  0            999 V2000
    5.7158    0.8250    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
   -1.4289   -1.6500    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
    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
   -0.7145   -1.2375    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
    0.0000   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -2.4750    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  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  8  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>
HMDB0038887

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3

> <INCHI_KEY>
UBVJENDWBOVRBS-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.021204626432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.5533634056666665

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.74006962656145

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.061040072187318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730661

> <JCHEM_POLAR_SURFACE_AREA>
173.97999999999996

> <JCHEM_REFRACTIVITY>
104.27929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038887
     RDKit          3D
Glucoemodin
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.9995    0.1434    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821   -0.2050    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -0.9997    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -1.3468   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.1331   -1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.8732   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -0.0638    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    0.2428    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    0.4380    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    1.1670    2.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.0974    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    0.5726    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.2493    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.7616    0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.5487    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -0.0414    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912   -0.4417    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -0.1657    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.8806    2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    0.0744   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.8565   -1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.4519   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062    2.4069   -1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    1.8703   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    2.4958    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.5482   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -1.0548   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -1.8332   -2.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.7071   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -1.2158   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -1.9297   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881   -0.6278    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    1.1514    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.2439    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384   -1.3690   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -2.5444   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    0.8680    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    1.1919    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -0.0739   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -1.5699    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023   -0.5934    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806    0.9102    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2164   -0.3620    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130    0.1027   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -1.7393   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    1.4369   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    2.8867   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    2.5612   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225    3.4340    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -0.8128   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -2.3180   -2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  8  2  1  0
 29 11  1  0
 30  6  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 28 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      10.669   1.540   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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   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      -1.334  -2.310   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       0.000  -3.080   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -4.620   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       0.000  -4.620   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       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7    9                                                       
CONECT    3    7   11                                                       
CONECT    4    8   10                                                       
CONECT    5    8   12                                                       
CONECT    6   13   22                                                       
CONECT    7    1    2    3                                                  
CONECT    8    4    5   30                                                  
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    8   21                                                       
CONECT   31   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0038887
HETATM    1  C1  UNL     1       8.000   0.143   2.065  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.782  -0.205   1.280  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.862  -1.000   0.163  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.730  -1.347  -0.600  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.936  -2.133  -1.675  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.503  -0.873  -0.214  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.375  -0.064   0.912  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.529   0.243   1.623  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.077   0.438   1.322  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.943   1.167   2.332  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.868   0.097   0.550  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.642   0.573   0.938  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.510   0.249   0.204  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.714   0.762   0.651  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.933   0.549   0.059  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.802  -0.041   0.985  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.991  -0.442   0.445  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.170  -0.166   1.389  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.933  -0.881   2.577  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.291   0.074  -0.914  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.858  -0.856  -1.880  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.793   1.452  -1.196  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.806   2.407  -1.212  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.642   1.870  -0.305  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.152   2.496   0.806  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.353  -0.548  -0.898  1.00  0.00           C  
HETATM   27  C19 UNL     1       0.883  -1.055  -1.330  1.00  0.00           C  
HETATM   28  O9  UNL     1       0.882  -1.833  -2.442  1.00  0.00           O  
HETATM   29  C20 UNL     1       1.990  -0.707  -0.571  1.00  0.00           C  
HETATM   30  C21 UNL     1       3.303  -1.216  -0.987  1.00  0.00           C  
HETATM   31  O10 UNL     1       3.375  -1.930  -1.990  1.00  0.00           O  
HETATM   32  H1  UNL     1       8.788  -0.628   1.953  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.335   1.151   1.737  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.711   0.244   3.140  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.838  -1.369  -0.133  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.419  -2.544  -2.385  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.400   0.868   2.486  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.591   1.192   1.811  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.922  -0.074  -0.828  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.957  -1.570   0.374  1.00  0.00           H  
HETATM   41  H10 UNL     1      -7.102  -0.593   0.968  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.281   0.910   1.557  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.216  -0.362   3.362  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.413   0.103  -1.024  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.173  -1.739  -1.536  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.369   1.437  -2.243  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.876   2.887  -2.075  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.951   2.561  -0.810  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.822   3.434   0.896  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.229  -0.813  -1.483  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.496  -2.318  -2.989  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    8
CONECT    3    4   35
CONECT    4    5    6    6
CONECT    5   36
CONECT    6    7   30
CONECT    7    8    8    9
CONECT    8   37
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   38
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   39
CONECT   16   17
CONECT   17   18   20   40
CONECT   18   19   41   42
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
CONECT   26   27   50
CONECT   27   28   29   29
CONECT   28   51
CONECT   29   30
CONECT   30   31   31
END

HMDB0038887
     RDKit          3D
Glucoemodin
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.9995    0.1434    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821   -0.2050    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -0.9997    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -1.3468   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.1331   -1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.8732   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -0.0638    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    0.2428    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    0.4380    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    1.1670    2.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.0974    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    0.5726    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.2493    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.7616    0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.5487    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -0.0414    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912   -0.4417    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -0.1657    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.8806    2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    0.0744   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.8565   -1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.4519   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062    2.4069   -1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    1.8703   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    2.4958    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.5482   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -1.0548   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -1.8332   -2.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.7071   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -1.2158   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -1.9297   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881   -0.6278    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    1.1514    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.2439    3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384   -1.3690   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -2.5444   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    0.8680    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    1.1919    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -0.0739   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -1.5699    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1023   -0.5934    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806    0.9102    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2164   -0.3620    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130    0.1027   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -1.7393   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    1.4369   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    2.8867   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    2.5612   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225    3.4340    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -0.8128   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -2.3180   -2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  8  2  1  0
 29 11  1  0
 30  6  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Emodin-6-glucoside	HMDB
Emodin-6-O-beta-D-glucopyranoside	HMDB

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

34298-85-6

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C1O)C2=O

InChI Identifier

InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3

InChI Key

UBVJENDWBOVRBS-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
Phenolic glycoside
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: HMDB0038887)
Cytoplasm (HMDB: HMDB0038887)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038887)

Source

Exogenous

Food

Food (HMDB: HMDB0038887)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038887)

Not Available

Nutrient (HMDB: HMDB0038887)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	176 - 178 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	11.22 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	2.26 g/L	ALOGPS
logP	0.81	ALOGPS
logP	1.55	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.06	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	3	ChemAxon
Refractivity	104.28 m³·mol⁻¹	ChemAxon
Polarizability	42.02 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]+	201.355	31661259
DarkChem	[M-H]-	195.205	31661259
DeepCCS	[M+H]+	198.831	30932474
DeepCCS	[M-H]-	196.473	30932474
DeepCCS	[M-2H]-	230.241	30932474
DeepCCS	[M+Na]+	205.376	30932474
AllCCS	[M+H]+	199.3	32859911
AllCCS	[M+H-H2O]+	196.9	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	202.1	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucoemodin	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C1O)C2=O	4719.4	Standard polar	33892256
Glucoemodin	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C1O)C2=O	3749.0	Standard non polar	33892256
Glucoemodin	CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C1O)C2=O	4063.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucoemodin,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3C(=O)C2=C1	3885.3	Semi standard non polar	33892256
Glucoemodin,1TMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3C(=O)C2=C1	3876.9	Semi standard non polar	33892256
Glucoemodin,1TMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	3837.6	Semi standard non polar	33892256
Glucoemodin,1TMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3861.3	Semi standard non polar	33892256
Glucoemodin,1TMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3826.5	Semi standard non polar	33892256
Glucoemodin,1TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3C(=O)C2=C1	3884.5	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3C(=O)C2=C1	3760.1	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3716.5	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3709.7	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	3743.5	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3739.5	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3742.8	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3730.3	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	3743.4	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3737.0	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3728.3	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3C(=O)C2=C1	3808.7	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	3746.4	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3765.0	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3742.5	Semi standard non polar	33892256
Glucoemodin,2TMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3C(=O)C2=C1	3755.3	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	3671.6	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3679.6	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3682.1	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3707.4	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	3663.4	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3687.4	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3663.5	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3662.0	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3665.9	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3648.5	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3655.2	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3663.9	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3657.4	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3666.3	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3C(=O)C2=C1	3695.5	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3645.0	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3654.0	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	3706.3	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3656.1	Semi standard non polar	33892256
Glucoemodin,3TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3677.2	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3627.6	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3637.1	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3682.9	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3618.2	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3658.7	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3629.2	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3628.9	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3666.7	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	3634.6	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3637.9	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3630.3	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3634.5	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3632.5	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3626.6	Semi standard non polar	33892256
Glucoemodin,4TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3639.2	Semi standard non polar	33892256
Glucoemodin,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3658.1	Semi standard non polar	33892256
Glucoemodin,5TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3C(=O)C2=C1	3615.7	Semi standard non polar	33892256
Glucoemodin,5TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3635.0	Semi standard non polar	33892256
Glucoemodin,5TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3619.3	Semi standard non polar	33892256
Glucoemodin,5TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3617.4	Semi standard non polar	33892256
Glucoemodin,5TMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3644.2	Semi standard non polar	33892256
Glucoemodin,6TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3C(=O)C2=C1	3629.3	Semi standard non polar	33892256
Glucoemodin,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3C(=O)C2=C1	4091.1	Semi standard non polar	33892256
Glucoemodin,1TBDMS,isomer #2	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3C(=O)C2=C1	4096.6	Semi standard non polar	33892256
Glucoemodin,1TBDMS,isomer #3	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	4100.3	Semi standard non polar	33892256
Glucoemodin,1TBDMS,isomer #4	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4116.8	Semi standard non polar	33892256
Glucoemodin,1TBDMS,isomer #5	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4089.5	Semi standard non polar	33892256
Glucoemodin,1TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3C(=O)C2=C1	4080.7	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3C(=O)C2=C1	4204.8	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #10	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4232.0	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4235.7	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	4217.7	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4249.3	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4217.0	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4197.9	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	4229.1	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4217.3	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4202.3	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3C(=O)C2=C1	4257.4	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #6	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	4206.2	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #7	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4233.5	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #8	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4208.1	Semi standard non polar	33892256
Glucoemodin,2TBDMS,isomer #9	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3C(=O)C2=C1	4192.0	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	4339.2	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4364.1	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[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)C4O)C=C3C(=O)C2=C1	4389.0	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4419.0	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	4325.0	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4385.7	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4333.9	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #16	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4316.6	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #17	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4370.7	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #18	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4327.5	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #19	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4330.4	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4334.4	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #20	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4339.6	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4323.9	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3C(=O)C2=C1	4367.4	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4331.7	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4337.5	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	4394.2	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4347.1	Semi standard non polar	33892256
Glucoemodin,3TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4377.0	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[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)C4O)C=C3C(=O)C2=C1	4476.4	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4491.3	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #11	CC1=CC(O)=C2C(=O)C3=C(O)C=C(OC4OC(CO[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)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4568.0	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #12	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[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)C4O)C=C3C(=O)C2=C1	4468.0	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #13	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4503.5	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #14	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4474.2	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #15	CC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4450.3	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4515.2	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3C(=O)C2=C1	4482.4	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4484.4	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4485.3	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4471.6	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4463.7	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3C(=O)C2=C1	4474.1	Semi standard non polar	33892256
Glucoemodin,4TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1	4479.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoemodin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mb9-9404600000-8d8c644088426b720a28	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoemodin GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2340039000-9155f42f98b8b5020cba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoemodin 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 10V, Positive-QTOF	splash10-00e9-0191800000-45a8ef665bfbd0c65c24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 20V, Positive-QTOF	splash10-00di-0290000000-4cd578233159fa539a92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 40V, Positive-QTOF	splash10-0abc-3690000000-b11a3a5299637463ca40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 10V, Negative-QTOF	splash10-00lr-1151900000-597373f9305a657904c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 20V, Negative-QTOF	splash10-014i-1190200000-a97ec7e432357e0f17a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 40V, Negative-QTOF	splash10-014i-4490000000-ff13110d2e5198f64341	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 10V, Positive-QTOF	splash10-0089-0030900000-2cf3d15313f36f604289	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 20V, Positive-QTOF	splash10-00di-0090000000-16728d5e9d28e3cf3150	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 40V, Positive-QTOF	splash10-00di-6292000000-fc33b42ca5d2bfbb3aac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 10V, Negative-QTOF	splash10-0159-0090700000-bd83f24283c4e9bb066e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 20V, Negative-QTOF	splash10-014i-1090100000-a2381a98605f666f9427	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoemodin 40V, Negative-QTOF	splash10-014i-1290000000-df991102b82ff7396ecd	2021-09-23	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

FDB018346

KNApSAcK ID

Not Available

Chemspider ID

20057077

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22297291

PDB ID

Not Available

ChEBI ID

176088

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872481

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 Glucoemodin (HMDB0038887)

MOL for HMDB0038887 (Glucoemodin)

3D MOL for HMDB0038887 (Glucoemodin)

3D SDF for HMDB0038887 (Glucoemodin)

3D-SDF for HMDB0038887 (Glucoemodin)

PDB for HMDB0038887 (Glucoemodin)

3D PDB for HMDB0038887 (Glucoemodin)

SMILES for HMDB0038887 (Glucoemodin)

INCHI for HMDB0038887 (Glucoemodin)

Structure for HMDB0038887 (Glucoemodin)

3D Structure for HMDB0038887 (Glucoemodin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra