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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:18:31 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041617

Secondary Accession Numbers

HMDB41617

Metabolite Identification

Common Name

Chavicol O-beta-glucopyranoside

Description

Chavicol O-beta-glucopyranoside 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. Chavicol O-beta-glucopyranoside is a sweet tasting compound. Based on a literature review very few articles have been published on Chavicol O-beta-glucopyranoside.

Structure

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

HMDB0041617
     RDKit          3D
Chavicol O-beta-glucopyranoside
 41 42  0  0  0  0  0  0  0  0999 V2000
    6.7582   -0.6209    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    0.2429   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    0.9094    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.6545    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.4067    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.6457    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    0.1922    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -0.0947    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    0.5993   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.2061   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.9233   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.3623   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875   -1.0344   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.1382    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.3908    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -0.0400    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -0.5006    1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    1.1552    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    1.9519    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.2463   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    1.4799   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -0.8465    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -1.1043   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280    0.4481   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    2.0105    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.5852    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.0700    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -1.4759    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    1.4542   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.9551   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    0.7370   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -0.5577   -3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882   -0.3925   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.2145    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -3.0883   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.3096    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -1.3880    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    1.7671   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.4485    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.9163   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    2.3483   -0.7175 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  2  0
 21  4  1  0
 18  9  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END


  Mrv1652307201900092D          

 21 22  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    3.3000    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
    2.1434    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
   -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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  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  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041617

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h2,4-7,11-19H,1,3,8H2

> <INCHI_KEY>
BGWWYZXBGAKMRB-UHFFFAOYSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.319

> <EXACT_MASS>
296.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.36509407093157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.500183134

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091453739939

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20014177482853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
74.4706

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041617
     RDKit          3D
Chavicol O-beta-glucopyranoside
 41 42  0  0  0  0  0  0  0  0999 V2000
    6.7582   -0.6209    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    0.2429   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    0.9094    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.6545    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.4067    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.6457    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    0.1922    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -0.0947    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    0.5993   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.2061   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.9233   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.3623   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875   -1.0344   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.1382    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.3908    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -0.0400    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -0.5006    1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    1.1552    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    1.9519    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.2463   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    1.4799   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -0.8465    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -1.1043   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280    0.4481   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    2.0105    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.5852    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.0700    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -1.4759    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    1.4542   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.9551   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    0.7370   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -0.5577   -3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882   -0.3925   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.2145    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -3.0883   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.3096    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -1.3880    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    1.7671   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.4485    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.9163   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    2.3483   -0.7175 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  2  0
 21  4  1  0
 18  9  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       2.667   0.000   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   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      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   21  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    9                                                       
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8   11   16                                                       
CONECT    9    3    4    5                                                  
CONECT   10    6    7   20                                                  
CONECT   11    8   12   21                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   20   21                                                  
CONECT   16    8                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   10   15                                                       
CONECT   21   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0041617
HETATM    1  C1  UNL     1       6.758  -0.621   0.122  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.844   0.243  -0.277  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.998   0.909   0.745  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.568   0.655   0.582  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.937  -0.407   1.188  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.598  -0.646   1.036  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.790   0.192   0.242  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.557  -0.095   0.122  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.489   0.599  -0.602  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.036  -0.206  -1.578  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.140  -0.923  -1.275  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.300  -0.362  -2.099  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.488  -1.034  -1.857  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.494  -1.138   0.143  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.053  -2.391   0.631  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.099  -0.040   1.088  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.123  -0.501   1.961  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.535   1.155   0.346  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.874   1.952   1.261  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.432   1.246  -0.357  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.797   1.480  -0.195  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.897  -0.846   1.175  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.373  -1.104  -0.624  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.728   0.448  -1.340  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.215   2.011   0.666  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.305   0.585   1.743  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.559  -1.070   1.813  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.101  -1.476   1.510  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.021   1.454  -1.120  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.983  -1.955  -1.722  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.386   0.737  -2.014  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.031  -0.558  -3.179  1.00  0.00           H  
HETATM   33  H12 UNL     1      -6.088  -0.393  -1.370  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.621  -1.215   0.204  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.148  -3.088  -0.040  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.957   0.310   1.724  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.795  -1.388   1.677  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.293   1.767  -0.148  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.453   1.449   2.001  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.859   1.916  -0.975  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.204   2.348  -0.717  1.00  0.00           H  
CONECT    1    2    2   22   23
CONECT    2    3   24
CONECT    3    4   25   26
CONECT    4    5    5   21
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   29
CONECT   10   11
CONECT   11   12   14   30
CONECT   12   13   31   32
CONECT   13   33
CONECT   14   15   16   34
CONECT   15   35
CONECT   16   17   18   36
CONECT   17   37
CONECT   18   19   38
CONECT   19   39
CONECT   20   21   21   40
CONECT   21   41
END

HMDB0041617
     RDKit          3D
Chavicol O-beta-glucopyranoside
 41 42  0  0  0  0  0  0  0  0999 V2000
    6.7582   -0.6209    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    0.2429   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    0.9094    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.6545    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.4067    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.6457    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    0.1922    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -0.0947    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    0.5993   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.2061   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.9233   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.3623   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875   -1.0344   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.1382    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.3908    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -0.0400    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -0.5006    1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    1.1552    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    1.9519    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.2463   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    1.4799   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -0.8465    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -1.1043   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280    0.4481   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    2.0105    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.5852    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.0700    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -1.4759    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    1.4542   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.9551   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    0.7370   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -0.5577   -3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0882   -0.3925   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.2145    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -3.0883   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.3096    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -1.3880    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    1.7671   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.4485    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.9163   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    2.3483   -0.7175 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  2  0
 21  4  1  0
 18  9  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Chavicol O-b-glucopyranoside	Generator
Chavicol O-β-glucopyranoside	Generator
4-(2-Propenyl)phenol, 9ci	HMDB
O-b-Glucopyranoside	HMDB

Chemical Formula

C₁₅H₂₀O₆

Average Molecular Weight

296.319

Monoisotopic Molecular Weight

296.125988364

IUPAC Name

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

Traditional Name

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

CAS Registry Number

64703-98-6

SMILES

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

InChI Identifier

InChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h2,4-7,11-19H,1,3,8H2

InChI Key

BGWWYZXBGAKMRB-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
O-glycosyl compound
Phenoxy compound
Phenol ether
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

Organoleptic effect

Odor

sweet

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041617)
Cytoplasm (HMDB: HMDB0041617)

Source

Exogenous

Food

Food (HMDB: HMDB0041617)

Not Available

Nutrient (HMDB: HMDB0041617)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	149 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2214 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19.3 g/L	ALOGPS
logP	0.29	ALOGPS
logP	0.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.47 m³·mol⁻¹	ChemAxon
Polarizability	30.37 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]+	167.185	31661259
DarkChem	[M-H]-	168.211	31661259
DeepCCS	[M+H]+	166.662	30932474
DeepCCS	[M-H]-	164.304	30932474
DeepCCS	[M-2H]-	197.189	30932474
DeepCCS	[M+Na]+	172.755	30932474
AllCCS	[M+H]+	172.8	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.9	32859911
AllCCS	[M+Na]+	176.8	32859911
AllCCS	[M-H]-	169.4	32859911
AllCCS	[M+Na-2H]-	169.5	32859911
AllCCS	[M+HCOO]-	169.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chavicol O-beta-glucopyranoside	OCC1OC(OC2=CC=C(CC=C)C=C2)C(O)C(O)C1O	3173.9	Standard polar	33892256
Chavicol O-beta-glucopyranoside	OCC1OC(OC2=CC=C(CC=C)C=C2)C(O)C(O)C1O	2606.9	Standard non polar	33892256
Chavicol O-beta-glucopyranoside	OCC1OC(OC2=CC=C(CC=C)C=C2)C(O)C(O)C1O	2590.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chavicol O-beta-glucopyranoside,1TMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1	2529.8	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,1TMS,isomer #2	C=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	2514.2	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,1TMS,isomer #3	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	2514.6	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,1TMS,isomer #4	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	2520.3	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,2TMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2535.6	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,2TMS,isomer #2	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	2546.9	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,2TMS,isomer #3	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2536.4	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,2TMS,isomer #4	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2532.3	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,2TMS,isomer #5	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2526.2	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,2TMS,isomer #6	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2522.5	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,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=C1	2544.0	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,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=C1	2559.4	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,3TMS,isomer #3	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2532.2	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,3TMS,isomer #4	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2513.9	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,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=C1	2573.8	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,1TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	2789.3	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,1TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	2791.1	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,1TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	2796.0	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,1TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	2791.3	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,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=C1	3005.6	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,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=C1	3009.1	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,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=C1	3007.9	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,2TBDMS,isomer #4	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=C1	3011.6	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,2TBDMS,isomer #5	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=C1	3011.7	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,2TBDMS,isomer #6	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=C1	3007.3	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,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=C1	3245.5	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,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=C1	3275.0	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,3TBDMS,isomer #3	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=C1	3236.3	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,3TBDMS,isomer #4	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=C1	3222.7	Semi standard non polar	33892256
Chavicol O-beta-glucopyranoside,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=C1	3473.6	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 - Chavicol O-beta-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pe9-8980000000-7ed20283277969f7df8e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chavicol O-beta-glucopyranoside GC-MS (4 TMS) - 70eV, Positive	splash10-00xr-1211390000-8c5eaa7097ea240facbf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chavicol O-beta-glucopyranoside 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 - Chavicol O-beta-glucopyranoside 10V, Positive-QTOF	splash10-000j-0960000000-267805db5350347a6067	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 20V, Positive-QTOF	splash10-000i-0900000000-f4346692bfaf69aba604	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 40V, Positive-QTOF	splash10-00ku-5900000000-40aeb7b204f21e9d1fbb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 10V, Negative-QTOF	splash10-000t-0890000000-ae5895c67e57ff1b4aa4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 20V, Negative-QTOF	splash10-001i-0910000000-f31a0c0998dc7b906176	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 40V, Negative-QTOF	splash10-001i-2900000000-bfefc1e972fb52d34e3a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 10V, Negative-QTOF	splash10-001j-0940000000-1a3eae4df3df2c79268b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 20V, Negative-QTOF	splash10-001i-2920000000-c753199fb96c23092b4c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 40V, Negative-QTOF	splash10-0a59-2900000000-67d20838782febb89fcb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 10V, Positive-QTOF	splash10-0a4j-0910000000-21ceeb779a714aeb07e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 20V, Positive-QTOF	splash10-05r9-2920000000-724d64810f50a8700ab8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chavicol O-beta-glucopyranoside 40V, Positive-QTOF	splash10-0a4l-8910000000-a269638f2bd9495b3014	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021778

KNApSAcK ID

C00045259

Chemspider ID

23194209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44338426

PDB ID

Not Available

ChEBI ID

174822

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1600531

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 Chavicol O-beta-glucopyranoside (HMDB0041617)

MOL for HMDB0041617 (Chavicol O-beta-glucopyranoside)

3D MOL for HMDB0041617 (Chavicol O-beta-glucopyranoside)

3D SDF for HMDB0041617 (Chavicol O-beta-glucopyranoside)

3D-SDF for HMDB0041617 (Chavicol O-beta-glucopyranoside)

PDB for HMDB0041617 (Chavicol O-beta-glucopyranoside)

3D PDB for HMDB0041617 (Chavicol O-beta-glucopyranoside)

SMILES for HMDB0041617 (Chavicol O-beta-glucopyranoside)

INCHI for HMDB0041617 (Chavicol O-beta-glucopyranoside)

Structure for HMDB0041617 (Chavicol O-beta-glucopyranoside)

3D Structure for HMDB0041617 (Chavicol O-beta-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra