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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:02:44 UTC

Update Date

2022-03-07 02:54:02 UTC

HMDB ID

HMDB0034242

Secondary Accession Numbers

HMDB34242

Metabolite Identification

Common Name

alpha-Hydrojuglone 4-O-b-D-glucoside

Description

alpha-Hydrojuglone 4-O-b-D-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. alpha-Hydrojuglone 4-O-b-D-glucoside has been detected, but not quantified in, a few different foods, such as black walnuts (Juglans nigra), common walnuts (Juglans regia), and nuts. This could make alpha-hydrojuglone 4-O-b-D-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Hydrojuglone 4-O-b-D-glucoside.

Structure

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

HMDB0034242
     RDKit          3D
alpha-Hydrojuglone 4-O-b-D-glucoside
 42 44  0  0  0  0  0  0  0  0999 V2000
    2.6063    1.2505    2.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    0.9977    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -0.4105    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -0.7055    1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.1339   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.4035   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.4654    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    1.8183    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    2.6589    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    2.1377    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    3.0040    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.7912    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    0.2271    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -1.1691   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -1.9698   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -1.4432   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -2.2450   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -0.0562    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.6745   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.3611   -2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -1.3465   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -2.7102   -0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.6870    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    0.5127   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    0.4875    3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    1.7599    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.1578    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -1.0855    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.9494   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.2787    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    3.7505    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    2.6940    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    0.8378    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -1.5423   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -3.0473   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -3.2429   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.4057   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    1.2303   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -1.2499   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -3.0658   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -1.3609    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    0.5847   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18  7  1  0
 18 12  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END


  Mrv0541 05061307402D          

 24 26  0  0  0  0            999 V2000
    0.7145    1.2375    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    3.5724    4.5375    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
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034242

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C3C(O)=CC=CC3=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-4-8(18)7-2-1-3-9(19)12(7)10/h1-5,11,13-22H,6H2

> <INCHI_KEY>
LASMTIIWUCJLEH-UHFFFAOYSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.3093

> <EXACT_MASS>
338.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.39360978980181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4,8-dihydroxynaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.2160414856666668

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.67534108508516

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.895603443978237

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462286993

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
80.59530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,8-dihydroxynaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034242
     RDKit          3D
alpha-Hydrojuglone 4-O-b-D-glucoside
 42 44  0  0  0  0  0  0  0  0999 V2000
    2.6063    1.2505    2.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    0.9977    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -0.4105    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -0.7055    1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.1339   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.4035   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.4654    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    1.8183    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    2.6589    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    2.1377    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    3.0040    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.7912    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    0.2271    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -1.1691   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -1.9698   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -1.4432   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -2.2450   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -0.0562    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.6745   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.3611   -2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -1.3465   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -2.7102   -0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.6870    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    0.5127   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    0.4875    3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    1.7599    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.1578    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -1.0855    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.9494   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.2787    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    3.7505    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    2.6940    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    0.8378    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -1.5423   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -3.0473   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -3.2429   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.4057   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    1.2303   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -1.2499   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -3.0658   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -1.3609    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    0.5847   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18  7  1  0
 18 12  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    9                                                       
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6   11   17                                                       
CONECT    7    2    8   12                                                  
CONECT    8    4    7   18                                                  
CONECT    9    3   12   19                                                  
CONECT   10    5   12   23                                                  
CONECT   11    6   13   24                                                  
CONECT   12    7    9   10                                                  
CONECT   13   11   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   23   24                                                  
CONECT   17    6                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   10   16                                                       
CONECT   24   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0034242
HETATM    1  O1  UNL     1       2.606   1.250   2.972  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.224   0.998   1.755  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.979  -0.410   1.272  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.659  -0.706   1.086  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.114  -0.134  -0.062  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.246  -0.404  -0.052  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.316   0.465   0.007  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.119   1.818   0.067  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.203   2.659   0.125  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.509   2.138   0.122  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.571   3.004   0.180  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.702   0.791   0.062  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.956   0.227   0.056  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.113  -1.169  -0.007  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.015  -1.970  -0.063  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.742  -1.443  -0.059  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.609  -2.245  -0.116  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.624  -0.056   0.004  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.758  -0.675  -1.319  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.968   0.361  -2.220  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.074  -1.347  -1.050  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.903  -2.710  -0.816  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.844  -0.687   0.071  1.00  0.00           C  
HETATM   24  O8  UNL     1       4.420   0.513  -0.371  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.609   0.487   3.582  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.895   1.760   1.022  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.310   1.158   1.909  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.353  -1.086   2.094  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.306   0.949  -0.014  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.109   2.279   0.072  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.112   3.751   0.174  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.507   2.694   0.181  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.847   0.838   0.100  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.140  -1.542  -0.007  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.141  -3.047  -0.111  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.744  -3.243  -0.160  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.072  -1.406  -1.794  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.041   1.230  -1.711  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.698  -1.250  -1.965  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.424  -3.066  -1.610  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.697  -1.361   0.306  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.370   0.585  -0.096  1.00  0.00           H  
CONECT    1    2   25
CONECT    2    3   26   27
CONECT    3    4   23   28
CONECT    4    5
CONECT    5    6   19   29
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   12
CONECT   11   32
CONECT   12   13   13   18
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   35
CONECT   16   17   18   18
CONECT   17   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   23   39
CONECT   22   40
CONECT   23   24   41
CONECT   24   42
END

HMDB0034242
     RDKit          3D
alpha-Hydrojuglone 4-O-b-D-glucoside
 42 44  0  0  0  0  0  0  0  0999 V2000
    2.6063    1.2505    2.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    0.9977    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -0.4105    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -0.7055    1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.1339   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.4035   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.4654    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    1.8183    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    2.6589    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    2.1377    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    3.0040    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.7912    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    0.2271    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -1.1691   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -1.9698   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -1.4432   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -2.2450   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -0.0562    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.6745   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.3611   -2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -1.3465   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034   -2.7102   -0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.6870    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    0.5127   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    0.4875    3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    1.7599    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.1578    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -1.0855    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.9494   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.2787    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    3.7505    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    2.6940    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    0.8378    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -1.5423   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -3.0473   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -3.2429   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.4057   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    1.2303   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -1.2499   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -3.0658   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -1.3609    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    0.5847   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18  7  1  0
 18 12  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
a-Hydrojuglone 4-O-b-D-glucoside	Generator
Α-hydrojuglone 4-O-b-D-glucoside	Generator
alpha-Hydrojuglone-4-glucoside	HMDB

Chemical Formula

C₁₆H₁₈O₈

Average Molecular Weight

338.3093

Monoisotopic Molecular Weight

338.100167552

IUPAC Name

2-[(4,8-dihydroxynaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(4,8-dihydroxynaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

39015-63-9

SMILES

OCC1OC(OC2=C3C(O)=CC=CC3=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-4-8(18)7-2-1-3-9(19)12(7)10/h1-5,11,13-22H,6H2

InChI Key

LASMTIIWUCJLEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
1-naphthol
O-glycosyl compound
Naphthalene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034242)
Cytoplasm (HMDB: HMDB0034242)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034242)

Source

Exogenous

Food

Food (HMDB: HMDB0034242)

Nut

Endogenous

Plant

Plant (HMDB: HMDB0034242)

Not Available

Nutrient (HMDB: HMDB0034242)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	216 °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	5.89 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-0.22	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.6 m³·mol⁻¹	ChemAxon
Polarizability	32.39 Å³	ChemAxon
Number of Rings	3	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]+	179.202	31661259
DarkChem	[M-H]-	172.442	31661259
DeepCCS	[M+H]+	174.857	30932474
DeepCCS	[M-H]-	172.499	30932474
DeepCCS	[M-2H]-	206.637	30932474
DeepCCS	[M+Na]+	181.864	30932474
AllCCS	[M+H]+	178.7	32859911
AllCCS	[M+H-H2O]+	175.6	32859911
AllCCS	[M+NH4]+	181.5	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	174.6	32859911
AllCCS	[M+Na-2H]-	174.3	32859911
AllCCS	[M+HCOO]-	174.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Hydrojuglone 4-O-b-D-glucoside	OCC1OC(OC2=C3C(O)=CC=CC3=C(O)C=C2)C(O)C(O)C1O	4911.3	Standard polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside	OCC1OC(OC2=C3C(O)=CC=CC3=C(O)C=C2)C(O)C(O)C1O	3469.3	Standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside	OCC1OC(OC2=C3C(O)=CC=CC3=C(O)C=C2)C(O)C(O)C1O	3332.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Hydrojuglone 4-O-b-D-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C(O)C1O	3283.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O)C(O)C3O)=C12	3332.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C2=C(O)C=CC=C12	3337.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C(O)C3=CC=CC(O)=C23)OC(CO)C(O)C1O	3284.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C1O	3272.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C1O	3280.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O)=C23)C(O)C(O)C1O	3194.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C(O)C=CC=C12	3167.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C(O)C=CC=C12	3138.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C(O)C=CC=C12	3171.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C1O	3172.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC=C(O)C3=CC=CC(O)=C23)OC(CO)C(O)C1O[Si](C)(C)C	3188.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C1O[Si](C)(C)C	3164.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C)=C23)C(O)C(O)C1O	3210.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C(O)C1O	3203.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C(O[Si](C)(C)C)C1O	3185.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C(O)C1O[Si](C)(C)C	3190.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C2=C(O[Si](C)(C)C)C=CC=C12	3209.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C12	3177.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C12	3153.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C12	3185.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O[Si](C)(C)C)=C23)C(O)C(O)C1O	3093.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3147.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C(O[Si](C)(C)C)C=CC=C12	3083.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C(O[Si](C)(C)C)C=CC=C12	3074.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C=CC=C12	3074.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C12	3083.4	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C12	3105.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C12	3100.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C(O)C=CC=C12	3075.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C(O)C=CC=C12	3096.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C(O)C=CC=C12	3089.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C(O)C1O	3106.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3158.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O)=C23)C(O)C(O[Si](C)(C)C)C1O	3061.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O)=C23)C(O)C(O)C1O[Si](C)(C)C	3099.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C)=C23)C(O[Si](C)(C)C)C(O)C1O	3119.0	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C)=C23)C(O)C(O[Si](C)(C)C)C1O	3076.0	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C)=C23)C(O)C(O)C1O[Si](C)(C)C	3111.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3150.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3204.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O[Si](C)(C)C)=C23)C(O[Si](C)(C)C)C(O)C1O	3044.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3196.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C(O[Si](C)(C)C)C=CC=C12	3052.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C=CC=C12	3062.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C=CC=C12	3055.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C12	3091.0	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C(O)C=CC=C12	3078.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O[Si](C)(C)C)=C23)C(O)C(O[Si](C)(C)C)C1O	3056.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O[Si](C)(C)C)=C23)C(O)C(O)C1O[Si](C)(C)C	3046.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3064.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3098.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O)=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3057.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C)=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3077.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C)=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3117.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C)=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3069.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O[Si](C)(C)C)=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3070.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O[Si](C)(C)C)=C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3091.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O[Si](C)(C)C)=C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3070.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O)=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3120.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C)=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3131.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C=CC=C12	3059.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C)C3=CC=CC(O[Si](C)(C)C)=C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3117.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C(O)C1O	3556.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O)C(O)C3O)=C12	3584.0	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C2=C(O)C=CC=C12	3586.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(O)C3=CC=CC(O)=C23)OC(CO)C(O)C1O	3563.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C1O	3553.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C1O	3556.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O)=C23)C(O)C(O)C1O	3697.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C(O)C=CC=C12	3695.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C(O)C=CC=C12	3680.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C(O)C=CC=C12	3696.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C(C)(C)C)C1O	3689.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(O)C3=CC=CC(O)=C23)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3694.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C1O[Si](C)(C)C(C)(C)C	3671.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O)C(O)C1O	3707.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3700.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3688.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3690.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	3718.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C12	3700.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C12	3684.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C12	3702.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O)C(O)C1O	3821.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3829.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	3878.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	3865.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	3863.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C12	3814.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C12	3825.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C12	3834.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C(O)C=CC=C12	3808.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C(O)C=CC=C12	3821.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C(O)C=CC=C12	3827.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O)=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3801.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3819.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O)=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3802.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O)=C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3802.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3812.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3808.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3812.2	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3823.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3863.1	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3971.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O)=C23)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	3984.0	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	3996.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	4005.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C12	4022.4	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C(O)C=CC(OC3OC(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)=C12	3952.4	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2OC(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)C2=C(O)C=CC=C12	3939.3	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4000.9	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3987.5	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O)=C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3941.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O)=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3969.8	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C3=CC=CC(O)=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3941.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3959.6	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3988.7	Semi standard non polar	33892256
alpha-Hydrojuglone 4-O-b-D-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(O)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3952.3	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 - alpha-Hydrojuglone 4-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-6934000000-7313a097613533735de9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-001i-1222009000-272c649d2072b140f03c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 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 - alpha-Hydrojuglone 4-O-b-D-glucoside 10V, Positive-QTOF	splash10-004r-0905000000-e6790728673036c3496a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 20V, Positive-QTOF	splash10-056r-0900000000-5efccd55d363e9ac1cf8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 40V, Positive-QTOF	splash10-0a6r-2900000000-469fa2daf866c452a204	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 10V, Negative-QTOF	splash10-002r-1819000000-72cbcc58fa219c6deeec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 20V, Negative-QTOF	splash10-004i-1901000000-c8e86bdbff5e2a5c406d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 40V, Negative-QTOF	splash10-004i-3900000000-19fdcce3fa2c1c904ffd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 10V, Negative-QTOF	splash10-000i-0209000000-08604a30281387065a7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 20V, Negative-QTOF	splash10-0a6r-1912000000-4e9447952cd8cad18f39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 40V, Negative-QTOF	splash10-0a4l-3900000000-2be9ad1ff43fb7edf4ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 10V, Positive-QTOF	splash10-004r-0905000000-44ed875e85658b6d6744	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 20V, Positive-QTOF	splash10-004i-1956000000-af244cd0c278f3b6821b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Hydrojuglone 4-O-b-D-glucoside 40V, Positive-QTOF	splash10-0a6r-4910000000-9b1ea286b8bd0086bcfd	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012555

KNApSAcK ID

C00029670

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78190001

PDB ID

Not Available

ChEBI ID

168164

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 alpha-Hydrojuglone 4-O-b-D-glucoside (HMDB0034242)

MOL for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

3D MOL for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

3D SDF for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

3D-SDF for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

PDB for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

3D PDB for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

SMILES for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

INCHI for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

Structure for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

3D Structure for HMDB0034242 (alpha-Hydrojuglone 4-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra