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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:47:20 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034861

Secondary Accession Numbers

HMDB34861

Metabolite Identification

Common Name

3-Hydroxychavicol 1-glucoside

Description

3-Hydroxychavicol 1-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. 3-Hydroxychavicol 1-glucoside has been detected, but not quantified in, herbs and spices. This could make 3-hydroxychavicol 1-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Hydroxychavicol 1-glucoside.

Structure

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

HMDB0034861
     RDKit          3D
3-Hydroxychavicol 1-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.5058    1.1158    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    0.6749    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.7165    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -0.5944    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -0.5768    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.4667    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.3658    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -0.2582    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -0.1472   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.2104   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672   -1.0877   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -1.0623   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -0.9336   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -0.0034    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -0.4126    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    1.2628    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    2.3832    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    1.1979   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    2.1598   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.3848   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.2910   -2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -0.4987   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    2.1142    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    0.4828   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    1.2838    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -1.2009   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -1.2964    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.6567    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.4550    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.1580   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -2.0611    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -0.2747   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -2.0905   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -1.8354   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    0.2636    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.2565    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    1.4702    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    2.4040   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.3642   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    2.9295   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.2993   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -0.5123   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  2  0
 22  4  1  0
 18  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv0541 05061308062D          

 22 23  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    1.4289    3.3000    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    7.0125    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034861

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O7/c1-2-3-8-4-5-10(9(17)6-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h2,4-6,11-20H,1,3,7H2

> <INCHI_KEY>
SUXVWSIPTXXPOZ-UHFFFAOYSA-N

> <FORMULA>
C15H20O7

> <MOLECULAR_WEIGHT>
312.3151

> <EXACT_MASS>
312.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.166194144883328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-hydroxy-4-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.19661781233333292

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201527683247802

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.733862231127157

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109235490383

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
76.45150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-4-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034861
     RDKit          3D
3-Hydroxychavicol 1-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.5058    1.1158    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    0.6749    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.7165    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -0.5944    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -0.5768    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.4667    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.3658    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -0.2582    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -0.1472   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.2104   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672   -1.0877   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -1.0623   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -0.9336   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -0.0034    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -0.4126    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    1.2628    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    2.3832    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    1.1979   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    2.1598   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.3848   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.2910   -2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -0.4987   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    2.1142    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    0.4828   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    1.2838    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -1.2009   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -1.2964    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.6567    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.4550    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.1580   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -2.0611    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -0.2747   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -2.0905   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -1.8354   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    0.2636    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.2565    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    1.4702    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    2.4040   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.3642   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    2.9295   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.2993   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -0.5123   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  2  0
 22  4  1  0
 18  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    8    9                                                       
CONECT    7   11   16                                                       
CONECT    8    3    4    6                                                  
CONECT    9    6   10   17                                                  
CONECT   10    5    9   21                                                  
CONECT   11    7   12   22                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   21   22                                                  
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   10   15                                                       
CONECT   22   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0034861
HETATM    1  C1  UNL     1       6.506   1.116   0.011  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.618   0.675   0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.086  -0.717   0.763  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.615  -0.594   0.580  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.752  -0.577   1.659  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.411  -0.467   1.511  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.869  -0.366   0.209  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.470  -0.258   0.116  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.333  -0.147  -0.932  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.202  -1.210  -0.918  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.367  -1.088  -0.268  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.495  -1.062  -1.311  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.699  -0.934  -0.601  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.527  -0.003   0.724  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.221  -0.413   2.038  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.791   1.263   0.435  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.619   2.383   0.409  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.033   1.198  -0.857  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.024   2.160  -0.807  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.736  -0.385  -0.846  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.292  -0.291  -2.157  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.121  -0.499  -0.690  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.890   2.114   0.090  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.854   0.483  -0.785  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.257   1.284   1.677  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.506  -1.201  -0.129  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.249  -1.296   1.694  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.192  -0.657   2.670  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.757  -0.455   2.367  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.851  -0.158  -1.921  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.548  -2.061   0.286  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.350  -0.275  -2.056  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.490  -2.091  -1.761  1.00  0.00           H  
HETATM   34  H12 UNL     1      -6.097  -1.835  -0.438  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.625   0.264   0.764  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.699  -1.256   2.266  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.030   1.470   1.244  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.032   2.404  -0.512  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.625   1.364  -1.755  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.263   2.930  -0.240  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.889  -0.299  -2.964  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.792  -0.512  -1.526  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4   26   27
CONECT    4    5    5   22
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   30
CONECT   10   11
CONECT   11   12   14   31
CONECT   12   13   32   33
CONECT   13   34
CONECT   14   15   16   35
CONECT   15   36
CONECT   16   17   18   37
CONECT   17   38
CONECT   18   19   39
CONECT   19   40
CONECT   20   21   22   22
CONECT   21   41
CONECT   22   42
END

HMDB0034861
     RDKit          3D
3-Hydroxychavicol 1-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    6.5058    1.1158    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    0.6749    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.7165    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -0.5944    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -0.5768    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.4667    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.3658    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -0.2582    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -0.1472   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.2104   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672   -1.0877   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -1.0623   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -0.9336   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -0.0034    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -0.4126    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    1.2628    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    2.3832    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    1.1979   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    2.1598   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.3848   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.2910   -2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -0.4987   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    2.1142    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    0.4828   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    1.2838    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -1.2009   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -1.2964    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.6567    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.4550    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.1580   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -2.0611    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -0.2747   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -2.0905   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -1.8354   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    0.2636    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.2565    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    1.4702    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    2.4040   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.3642   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    2.9295   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.2993   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -0.5123   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  2  0
 22  4  1  0
 18  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₇

Average Molecular Weight

312.3151

Monoisotopic Molecular Weight

312.120902994

IUPAC Name

2-[2-hydroxy-4-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[2-hydroxy-4-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H20O7/c1-2-3-8-4-5-10(9(17)6-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h2,4-6,11-20H,1,3,7H2

InChI Key

SUXVWSIPTXXPOZ-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
O-glycosyl compound
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034861)
Cytoplasm (HMDB: HMDB0034861)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034861)

Source

Exogenous

Food

Food (HMDB: HMDB0034861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034861)

Not Available

Nutrient (HMDB: HMDB0034861)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	24.4 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	0.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.45 m³·mol⁻¹	ChemAxon
Polarizability	31.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	172.513	31661259
DarkChem	[M-H]-	169.52	31661259
DeepCCS	[M+H]+	169.411	30932474
DeepCCS	[M-H]-	167.053	30932474
DeepCCS	[M-2H]-	200.375	30932474
DeepCCS	[M+Na]+	175.602	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	178.6	32859911
AllCCS	[M+Na]+	179.4	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.7	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxychavicol 1-glucoside	OCC1OC(OC2=C(O)C=C(CC=C)C=C2)C(O)C(O)C1O	3962.8	Standard polar	33892256
3-Hydroxychavicol 1-glucoside	OCC1OC(OC2=C(O)C=C(CC=C)C=C2)C(O)C(O)C1O	2927.2	Standard non polar	33892256
3-Hydroxychavicol 1-glucoside	OCC1OC(OC2=C(O)C=C(CC=C)C=C2)C(O)C(O)C1O	2756.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxychavicol 1-glucoside,1TMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)=C1	2667.8	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,1TMS,isomer #2	C=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	2681.8	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,1TMS,isomer #3	C=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	2673.8	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,1TMS,isomer #4	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	2658.5	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,1TMS,isomer #5	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	2673.7	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	2662.4	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #10	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	2636.6	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #2	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	2651.0	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #3	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	2658.1	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #4	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	2646.9	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #5	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	2655.2	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #6	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	2642.4	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #7	C=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2656.0	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #8	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	2653.0	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TMS,isomer #9	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	2649.7	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	2627.5	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #10	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	2624.3	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #2	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	2652.2	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #3	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	2621.9	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #4	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	2630.1	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #5	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	2611.8	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #6	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2625.1	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #7	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	2606.4	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #8	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2629.0	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TMS,isomer #9	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2615.8	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	2661.5	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TMS,isomer #2	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	2648.1	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TMS,isomer #3	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2670.2	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TMS,isomer #4	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2647.8	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TMS,isomer #5	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2638.4	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,5TMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2717.0	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,1TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)=C1	2908.3	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,1TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	2951.9	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,1TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	2937.2	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,1TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	2920.9	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,1TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	2942.2	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	3123.6	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #10	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3116.5	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3110.4	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3116.1	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3111.6	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3136.3	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #6	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3118.5	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #7	C=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3139.4	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #8	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3130.7	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,2TBDMS,isomer #9	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3126.6	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(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)C2O)C(O)=C1	3326.5	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #10	C=CCC1=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)C(O)=C1	3320.6	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3357.0	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3310.5	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3318.4	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3297.7	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #6	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3301.9	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #7	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3310.3	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #8	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3328.0	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,3TBDMS,isomer #9	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3321.6	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3546.6	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(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)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3537.2	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3573.3	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3531.3	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,4TBDMS,isomer #5	C=CCC1=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)C(O[Si](C)(C)C(C)(C)C)=C1	3522.1	Semi standard non polar	33892256
3-Hydroxychavicol 1-glucoside,5TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3747.9	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 - 3-Hydroxychavicol 1-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gx0-6970000000-5818839f0e1762c50b80	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxychavicol 1-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-0a4i-1021029000-a689393938364b45a652	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxychavicol 1-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 - 3-Hydroxychavicol 1-glucoside 10V, Positive-QTOF	splash10-0w29-0922000000-d7211240f9d80292ebd8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 20V, Positive-QTOF	splash10-0udi-1900000000-5391ecc09eb34b5b81a7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 40V, Positive-QTOF	splash10-0f7o-5900000000-a5fadf42476c648e701d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 10V, Negative-QTOF	splash10-03dj-1926000000-7f6d6cdd5ce4f04db4a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 20V, Negative-QTOF	splash10-0002-1910000000-5042acd23ac7ed7f7632	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 40V, Negative-QTOF	splash10-0002-3900000000-e808db8392380400dd17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 10V, Positive-QTOF	splash10-0ik9-0913000000-e26ded14058e9c016205	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 20V, Positive-QTOF	splash10-0w31-0931000000-fe918e8ab069adc9f8b4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 40V, Positive-QTOF	splash10-05rr-5900000000-419c097b106aa938169d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 10V, Negative-QTOF	splash10-03di-0619000000-ded6a05fe379176d1e92	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 20V, Negative-QTOF	splash10-06xt-2911000000-b770c64b48627434f494	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxychavicol 1-glucoside 40V, Negative-QTOF	splash10-00di-3900000000-4c9ba7837047aca5314e	2021-09-25	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

FDB013431

KNApSAcK ID

Not Available

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

78384828

PDB ID

Not Available

ChEBI ID

168428

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 3-Hydroxychavicol 1-glucoside (HMDB0034861)

MOL for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

3D MOL for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

3D SDF for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

3D-SDF for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

PDB for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

3D PDB for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

SMILES for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

INCHI for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

Structure for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

3D Structure for HMDB0034861 (3-Hydroxychavicol 1-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra