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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:37:22 UTC

Update Date

2022-03-07 02:55:43 UTC

HMDB ID

HMDB0038330

Secondary Accession Numbers

HMDB38330

Metabolite Identification

Common Name

Benzyl 2,6-dihydroxybenzoate 2-glucoside

Description

Benzyl 2,6-dihydroxybenzoate 2-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Benzyl 2,6-dihydroxybenzoate 2-glucoside has been detected, but not quantified in, fruits. This could make benzyl 2,6-dihydroxybenzoate 2-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl 2,6-dihydroxybenzoate 2-glucoside.

Structure

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


  Mrv0541 05061310232D          

 29 31  0  0  0  0            999 V2000
    0.0000    5.7750    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    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
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    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  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0038330
     RDKit          3D
Benzyl 2,6-dihydroxybenzoate 2-glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
    1.4953   -0.0077   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.1282   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.2017   -0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.1238   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.3092    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.4250    2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.0193    3.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.2137    3.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.9857    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -1.5156    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.1879   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    3.4373   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    3.7533   -1.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    4.4215   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    4.0719   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    2.8308   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.8917   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    0.6601   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    0.0931   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -0.2431    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -1.1296    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022   -1.7484    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.6973    2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -2.2379   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -3.2444   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -1.6945   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.6489   -2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.0510   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.9618   -1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -0.7696   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    0.4428   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    1.3656    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    0.5766    3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.5580    4.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -2.9254    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -2.0959    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.2490   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    5.3857   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    4.8323   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.6535   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    0.8258   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.5858    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -2.5191    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1429    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.9516    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868   -2.6872   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -3.8366    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -2.4738   -2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -0.8107   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.6195   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -1.8731   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 10  5  1  0
 17 11  1  0
 28 19  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv0541 05061310232D          

 29 31  0  0  0  0            999 V2000
    0.0000    5.7750    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    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
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    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  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038330

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-4-7-12(22)15(13)19(26)27-10-11-5-2-1-3-6-11/h1-8,14,16-18,20-25H,9-10H2

> <INCHI_KEY>
GTFARABJCNHOHO-UHFFFAOYSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.3833

> <EXACT_MASS>
406.126382302

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2954843579305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 2-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.475997160666667

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201445553823175

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.733532516856052

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463041945

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
98.80209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 2-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038330
     RDKit          3D
Benzyl 2,6-dihydroxybenzoate 2-glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
    1.4953   -0.0077   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.1282   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.2017   -0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.1238   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.3092    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.4250    2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.0193    3.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.2137    3.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.9857    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -1.5156    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.1879   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    3.4373   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    3.7533   -1.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    4.4215   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    4.0719   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    2.8308   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.8917   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    0.6601   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    0.0931   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -0.2431    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -1.1296    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022   -1.7484    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.6973    2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -2.2379   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -3.2444   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -1.6945   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.6489   -2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.0510   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.9618   -1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -0.7696   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    0.4428   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    1.3656    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    0.5766    3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.5580    4.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -2.9254    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -2.0959    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.2490   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    5.3857   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    4.8323   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.6535   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    0.8258   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.5858    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -2.5191    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1429    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.9516    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868   -2.6872   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -3.8366    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -2.4738   -2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -0.8107   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.6195   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -1.8731   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 10  5  1  0
 17 11  1  0
 28 19  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  26.950   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  26.950   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  25.410   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  22.330   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  20.790   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  23.100   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2   11                                                       
CONECT    6    3   11                                                       
CONECT    7    4   12                                                       
CONECT    8    4   13                                                       
CONECT    9   14   21                                                       
CONECT   10   11   27                                                       
CONECT   11    5    6   10                                                  
CONECT   12    7   15   22                                                  
CONECT   13    8   15   28                                                  
CONECT   14    9   16   29                                                  
CONECT   15   12   13   19                                                  
CONECT   16   14   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   20   25                                                  
CONECT   19   15   26   27                                                  
CONECT   20   18   28   29                                                  
CONECT   21    9                                                            
CONECT   22   12                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   10   19                                                       
CONECT   28   13   20                                                       
CONECT   29   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0038330
HETATM    1  O1  UNL     1       1.495  -0.008  -0.441  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.006   1.128  -0.761  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.374   1.202  -0.582  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.139   0.124  -0.089  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.741  -0.309   1.262  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.896   0.425   2.066  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.547  -0.019   3.323  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.059  -1.214   3.760  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.912  -1.986   2.988  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.239  -1.516   1.746  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.150   2.188  -1.259  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.584   3.437  -1.630  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.914   3.753  -1.541  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.688   4.421  -2.107  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.628   4.072  -2.182  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.107   2.831  -1.821  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.220   1.892  -1.360  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.641   0.660  -0.994  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.914   0.093  -0.987  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.231  -0.243   0.290  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.223  -1.130   0.511  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.002  -1.748   1.880  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.035  -0.697   2.813  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.370  -2.238  -0.478  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.448  -3.244  -0.342  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.277  -1.694  -1.898  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.202  -0.649  -2.091  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.898  -1.051  -1.965  1.00  0.00           C  
HETATM   29  O9  UNL     1      -0.900  -1.962  -1.640  1.00  0.00           O  
HETATM   30  H1  UNL     1       4.072  -0.770  -0.757  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.213   0.443  -0.133  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.510   1.366   1.694  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.873   0.577   3.950  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.788  -1.558   4.733  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.312  -2.925   3.338  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.902  -2.096   1.120  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.694   3.249  -1.248  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.087   5.386  -2.384  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.333   4.832  -2.553  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.180   2.654  -1.920  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.653   0.826  -1.353  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.202  -0.586   0.559  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.757  -2.519   2.122  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.968  -2.143   1.878  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.584  -0.952   3.663  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.387  -2.687  -0.395  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.595  -3.837   0.439  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.369  -2.474  -2.651  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.768  -0.811  -2.890  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.731  -0.620  -2.972  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.571  -1.873  -0.714  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5   30   31
CONECT    5    6    6   10
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   36
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   37
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18
CONECT   18   19
CONECT   19   20   28   41
CONECT   20   21
CONECT   21   22   24   42
CONECT   22   23   43   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   51
END

HMDB0038330
     RDKit          3D
Benzyl 2,6-dihydroxybenzoate 2-glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
    1.4953   -0.0077   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.1282   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.2017   -0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    0.1238   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.3092    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.4250    2.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.0193    3.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -1.2137    3.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -1.9857    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -1.5156    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.1879   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    3.4373   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    3.7533   -1.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    4.4215   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    4.0719   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    2.8308   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.8917   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    0.6601   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    0.0931   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -0.2431    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -1.1296    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022   -1.7484    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.6973    2.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -2.2379   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -3.2444   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -1.6945   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.6489   -2.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.0510   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.9618   -1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -0.7696   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    0.4428   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    1.3656    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    0.5766    3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.5580    4.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -2.9254    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -2.0959    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.2490   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    5.3857   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    4.8323   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.6535   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    0.8258   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.5858    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -2.5191    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -2.1429    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.9516    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868   -2.6872   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -3.8366    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -2.4738   -2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -0.8107   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.6195   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -1.8731   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 10  5  1  0
 17 11  1  0
 28 19  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyl 2,6-dihydroxybenzoic acid 2-glucoside	Generator
Benzyl 2-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	Generator

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.3833

Monoisotopic Molecular Weight

406.126382302

IUPAC Name

benzyl 2-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Traditional Name

benzyl 2-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-4-7-12(22)15(13)19(26)27-10-11-5-2-1-3-6-11/h1-8,14,16-18,20-25H,9-10H2

InChI Key

GTFARABJCNHOHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Oxacycle
Carbonitrile
Nitrile
Organoheterocyclic compound
Polyol
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038330)
Cytoplasm (HMDB: HMDB0038330)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038330)

Source

Exogenous

Food

Food (HMDB: HMDB0038330)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038330)

Not Available

Nutrient (HMDB: HMDB0038330)

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	2.02 g/L	ALOGPS
logP	0.38	ALOGPS
logP	1.48	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.8 m³·mol⁻¹	ChemAxon
Polarizability	39.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.363	31661259
DarkChem	[M-H]-	189.255	31661259
DeepCCS	[M+H]+	185.91	30932474
DeepCCS	[M-H]-	183.527	30932474
DeepCCS	[M-2H]-	217.843	30932474
DeepCCS	[M+Na]+	193.071	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzyl 2,6-dihydroxybenzoate 2-glucoside	OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O	3692.2	Standard polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside	OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O	3350.3	Standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside	OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O	3542.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O	3382.4	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(=O)OCC1=CC=CC=C1	3447.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)OC(CO)C(O)C1O	3344.8	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C1O	3314.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C1O	3344.4	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O	3351.8	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3259.2	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3301.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3276.1	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3301.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1C(=O)OCC1=CC=CC=C1	3330.8	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1C(=O)OCC1=CC=CC=C1	3308.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1C(=O)OCC1=CC=CC=C1	3317.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3285.8	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C	3275.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	3301.1	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3234.1	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	3287.2	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	3298.2	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3239.4	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3281.8	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3242.2	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #7	C[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C(=O)OCC1=CC=CC=C1	3271.0	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #8	C[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C(=O)OCC1=CC=CC=C1	3298.0	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(=O)OCC1=CC=CC=C1	3275.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3278.3	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3295.8	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3276.3	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3267.4	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C(=O)OCC1=CC=CC=C1	3246.2	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3282.1	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O	3601.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(=O)OCC1=CC=CC=C1	3687.3	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)OC(CO)C(O)C1O	3620.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C1O	3582.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C1O	3619.1	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O	3793.8	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3721.4	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3743.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3737.4	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3746.8	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C(=O)OCC1=CC=CC=C1	3809.4	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(=O)OCC1=CC=CC=C1	3788.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC=CC=C1	3791.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3739.6	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3739.6	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3928.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3849.4	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3945.2	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3935.4	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3892.8	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3931.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3885.6	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C(=O)OCC1=CC=CC=C1	3928.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC=CC=C1	3935.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C(=O)OCC1=CC=CC=C1	3935.2	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4111.7	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4128.9	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4099.2	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4067.5	Semi standard non polar	33892256
Benzyl 2,6-dihydroxybenzoate 2-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(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)=C1C(=O)OCC1=CC=CC=C1	4071.3	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 - Benzyl 2,6-dihydroxybenzoate 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9515000000-8b720970149c7b9e5c49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-057l-5262029000-e36ce7fa7af41eb10b11	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-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 - Benzyl 2,6-dihydroxybenzoate 2-glucoside 10V, Positive-QTOF	splash10-0005-4192200000-b5325bcc7be59a5239ed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 20V, Positive-QTOF	splash10-0007-9480000000-a40e97db684e23857e2f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 40V, Positive-QTOF	splash10-0006-9620000000-8c4e8de28e6d75fc8e44	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 10V, Negative-QTOF	splash10-0a4l-1492600000-f93535debd851cca72fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 20V, Negative-QTOF	splash10-000f-2691000000-451d75af989a65da1b2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 40V, Negative-QTOF	splash10-0a4u-4930000000-2c1373b81954c8735d34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 10V, Negative-QTOF	splash10-0a4u-0982600000-f64869e09e96017c0033	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 20V, Negative-QTOF	splash10-000l-2930000000-b51c7c5d2e0415053eca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 40V, Negative-QTOF	splash10-052r-2920000000-6a7240ae3aac9e83bbab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 10V, Positive-QTOF	splash10-052k-2692300000-dc51614b23bef7c766cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 20V, Positive-QTOF	splash10-000m-4951000000-1c52323ec918794dc3de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl 2,6-dihydroxybenzoate 2-glucoside 40V, Positive-QTOF	splash10-0006-9200000000-3ecd06cd5d218c7a6ba4	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

FDB017665

KNApSAcK ID

Not Available

Chemspider ID

20479165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20979874

PDB ID

Not Available

ChEBI ID

176001

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 Benzyl 2,6-dihydroxybenzoate 2-glucoside (HMDB0038330)

MOL for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

3D MOL for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

3D SDF for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

3D-SDF for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

PDB for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

3D PDB for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

SMILES for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

INCHI for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

Structure for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

3D Structure for HMDB0038330 (Benzyl 2,6-dihydroxybenzoate 2-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra