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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:25:56 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039891

Secondary Accession Numbers

HMDB39891

Metabolite Identification

Common Name

4-Hydroxy-3-prenylbenzoic acid glucoside

Description

4-Hydroxy-3-prenylbenzoic acid 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. 4-Hydroxy-3-prenylbenzoic acid glucoside has been detected, but not quantified in, nuts. This could make 4-hydroxy-3-prenylbenzoic acid glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Hydroxy-3-prenylbenzoic acid glucoside.

Structure

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


  Mrv0541 05061311282D          

 26 27  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013    3.7125    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    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
    2.1434    1.2375    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 17  2  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0039891
     RDKit          3D
4-Hydroxy-3-prenylbenzoic acid glucoside
 50 51  0  0  0  0  0  0  0  0999 V2000
   -5.9341    0.4240   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    0.3289   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    1.0686   -2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -0.4053   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -0.5029   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.0187    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    0.4556    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    0.9063    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    1.4181    4.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.8222    5.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    1.4278    3.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.8843    3.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    0.4021    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -0.0484    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.5157    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.6487   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    0.1515   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.4861   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    1.0279   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    1.3817   -1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -0.6786   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -0.6654   -0.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -1.9997   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -2.9446    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -2.0579   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -2.6061   -1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039    1.4585   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504    0.1852   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -0.3115   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    1.7604   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    1.6859   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.3574   -3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -0.9463    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    0.0010   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -1.5852   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    0.4965    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    2.1572    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.2454    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    0.4211    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.3001    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    1.2928    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    1.9066   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    0.2573   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    2.1906   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -0.5296    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -1.1780   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677   -2.3177   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -2.6756    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -2.7490    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.9158   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  6  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END


  Mrv0541 05061311282D          

 26 27  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013    3.7125    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    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
    2.1434    1.2375    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 17  2  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039891

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O8/c1-9(2)3-4-10-7-11(17(23)24)5-6-12(10)25-18-16(22)15(21)14(20)13(8-19)26-18/h3,5-7,13-16,18-22H,4,8H2,1-2H3,(H,23,24)

> <INCHI_KEY>
ZTHSABILDCCHJR-UHFFFAOYSA-N

> <FORMULA>
C18H24O8

> <MOLECULAR_WEIGHT>
368.3784

> <EXACT_MASS>
368.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.233172168068705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.787762308333334

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200128241540838

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.28740723047324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923448679976

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
91.68229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039891
     RDKit          3D
4-Hydroxy-3-prenylbenzoic acid glucoside
 50 51  0  0  0  0  0  0  0  0999 V2000
   -5.9341    0.4240   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    0.3289   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    1.0686   -2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -0.4053   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -0.5029   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.0187    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    0.4556    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    0.9063    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    1.4181    4.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.8222    5.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    1.4278    3.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.8843    3.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    0.4021    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -0.0484    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.5157    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.6487   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    0.1515   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.4861   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    1.0279   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    1.3817   -1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -0.6786   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -0.6654   -0.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -1.9997   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -2.9446    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -2.0579   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -2.6061   -1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039    1.4585   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504    0.1852   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -0.3115   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    1.7604   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    1.6859   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.3574   -3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -0.9463    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    0.0010   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -1.5852   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    0.4965    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    2.1572    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.2454    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    0.4211    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.3001    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    1.2928    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    1.9066   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    0.2573   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    2.1906   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -0.5296    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -1.1780   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677   -2.3177   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -2.6756    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -2.7490    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.9158   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  6  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7   10   11                                                       
CONECT    8   13   19                                                       
CONECT    9    1    2    3                                                  
CONECT   10    4    7   12                                                  
CONECT   11    5    7   17                                                  
CONECT   12    6   10   25                                                  
CONECT   13    8   14   26                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   18   22                                                  
CONECT   17   11   23   24                                                  
CONECT   18   16   25   26                                                  
CONECT   19    8                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   17                                                            
CONECT   25   12   18                                                       
CONECT   26   13   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0039891
HETATM    1  C1  UNL     1      -5.934   0.424  -1.436  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.445   0.329  -1.418  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.640   1.069  -2.425  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.800  -0.405  -0.518  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.336  -0.503  -0.494  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.770  -0.019   0.787  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.631   0.456   1.770  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.106   0.906   2.961  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.976   1.418   4.034  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.480   1.822   5.106  1.00  0.00           O  
HETATM   11  O2  UNL     1      -4.335   1.428   3.798  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.730   0.884   3.172  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.108   0.402   2.166  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.404  -0.048   0.977  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.415  -0.516   0.004  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.783  -0.649  -0.054  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.319   0.151  -1.070  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.643   0.486  -0.752  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.337   1.028  -1.967  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.643   1.382  -1.746  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.373  -0.679  -0.139  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.672  -0.665  -0.691  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.763  -2.000  -0.478  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.308  -2.945   0.423  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.264  -2.058  -0.302  1.00  0.00           C  
HETATM   26  O8  UNL     1       1.685  -2.606  -1.455  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.204   1.459  -1.177  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.250   0.185  -2.477  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.408  -0.311  -0.776  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.911   1.760  -1.949  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.297   1.686  -3.069  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.061   0.357  -3.026  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.382  -0.946   0.218  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.890   0.001  -1.380  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.026  -1.585  -0.577  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.705   0.496   1.662  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.767   2.157   3.213  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.356   1.245   4.118  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.159   0.421   2.415  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.241  -0.300   0.884  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.587   1.293   0.005  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.818   1.907  -2.397  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.334   0.257  -2.790  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.900   2.191  -2.259  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.513  -0.530   0.951  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.271  -1.178  -0.063  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.068  -2.318  -1.509  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.125  -2.676   1.358  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.960  -2.749   0.528  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.555  -1.916  -2.157  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7    7   14
CONECT    7    8   36
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   37
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15
CONECT   15   16
CONECT   16   17   25   40
CONECT   17   18
CONECT   18   19   21   41
CONECT   19   20   42   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   50
END

HMDB0039891
     RDKit          3D
4-Hydroxy-3-prenylbenzoic acid glucoside
 50 51  0  0  0  0  0  0  0  0999 V2000
   -5.9341    0.4240   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    0.3289   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    1.0686   -2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -0.4053   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -0.5029   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.0187    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    0.4556    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    0.9063    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    1.4181    4.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.8222    5.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    1.4278    3.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.8843    3.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    0.4021    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -0.0484    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.5157    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.6487   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    0.1515   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.4861   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    1.0279   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    1.3817   -1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -0.6786   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -0.6654   -0.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -1.9997   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -2.9446    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -2.0579   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -2.6061   -1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039    1.4585   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504    0.1852   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -0.3115   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    1.7604   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    1.6859   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.3574   -3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -0.9463    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    0.0010   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -1.5852   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    0.4965    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    2.1572    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.2454    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    0.4211    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.3001    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    1.2928    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    1.9066   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    0.2573   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    2.1906   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -0.5296    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -1.1780   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677   -2.3177   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -2.6756    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -2.7490    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.9158   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  6  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-3-prenylbenzoate glucoside	Generator
3-(3-Methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate	Generator

Chemical Formula

C₁₈H₂₄O₈

Average Molecular Weight

368.3784

Monoisotopic Molecular Weight

368.147117744

IUPAC Name

3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

Traditional Name

3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C18H24O8/c1-9(2)3-4-10-7-11(17(23)24)5-6-12(10)25-18-16(22)15(21)14(20)13(8-19)26-18/h3,5-7,13-16,18-22H,4,8H2,1-2H3,(H,23,24)

InChI Key

ZTHSABILDCCHJR-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
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Sugar acid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039891)
Cytoplasm (HMDB: HMDB0039891)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039891)

Source

Exogenous

Food

Food (HMDB: HMDB0039891)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039891)

Not Available

Nutrient (HMDB: HMDB0039891)

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	2.51 g/L	ALOGPS
logP	0.34	ALOGPS
logP	0.79	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.68 m³·mol⁻¹	ChemAxon
Polarizability	37.23 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]+	188.539	31661259
DarkChem	[M-H]-	186.531	31661259
DeepCCS	[M+H]+	184.926	30932474
DeepCCS	[M-H]-	182.568	30932474
DeepCCS	[M-2H]-	215.745	30932474
DeepCCS	[M+Na]+	191.019	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	185.7	32859911
AllCCS	[M+HCOO]-	186.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-3-prenylbenzoic acid glucoside	CC(C)=CCC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O	4121.1	Standard polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside	CC(C)=CCC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O	3114.9	Standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside	CC(C)=CCC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O	3163.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-3-prenylbenzoic acid glucoside,1TMS,isomer #1	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3166.8	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,1TMS,isomer #2	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3135.3	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,1TMS,isomer #3	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3123.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,1TMS,isomer #4	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3139.1	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,1TMS,isomer #5	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	3107.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #1	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3046.1	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #10	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3020.3	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #2	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3099.5	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #3	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3089.1	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #4	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3105.4	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #5	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3022.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #6	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3066.9	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #7	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3074.6	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #8	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3008.0	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TMS,isomer #9	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3087.3	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #1	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3011.5	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #10	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2986.0	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #2	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2992.1	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #3	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3013.7	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #4	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3068.4	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #5	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3094.6	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #6	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3074.5	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #7	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2983.1	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #8	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3007.9	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TMS,isomer #9	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3075.4	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TMS,isomer #1	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3006.0	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TMS,isomer #2	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3037.0	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TMS,isomer #3	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3002.9	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TMS,isomer #4	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3102.4	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TMS,isomer #5	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2982.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,5TMS,isomer #1	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3023.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,1TBDMS,isomer #1	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3404.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,1TBDMS,isomer #2	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3420.5	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,1TBDMS,isomer #3	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3407.6	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,1TBDMS,isomer #4	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3417.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,1TBDMS,isomer #5	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	3390.6	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #1	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3526.0	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #10	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3533.7	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #2	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3558.6	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #3	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3551.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #4	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3558.7	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #5	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3543.9	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #6	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3553.8	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #7	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3566.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #8	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3521.4	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,2TBDMS,isomer #9	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3576.2	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #1	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3696.0	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #10	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3708.1	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #2	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3692.0	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #3	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3688.5	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #4	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(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)C1O	3733.9	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #5	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3758.7	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #6	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3732.6	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #7	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3689.7	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #8	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3703.0	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,3TBDMS,isomer #9	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(CO)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	3726.7	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TBDMS,isomer #1	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(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)C1O	3887.8	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TBDMS,isomer #2	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3926.5	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TBDMS,isomer #3	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3884.5	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TBDMS,isomer #4	CC(C)=CCC1=CC(C(=O)O)=CC=C1OC1OC(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)C1O[Si](C)(C)C(C)(C)C	3934.1	Semi standard non polar	33892256
4-Hydroxy-3-prenylbenzoic acid glucoside,4TBDMS,isomer #5	CC(C)=CCC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)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	3849.4	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 - 4-Hydroxy-3-prenylbenzoic acid glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbi-9456000000-41e215a3e4698e7a22b5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0006-1252159000-f9292f5089107d9109d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid 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 - 4-Hydroxy-3-prenylbenzoic acid glucoside 10V, Positive-QTOF	splash10-0pvr-0639000000-69520a6a277ba794e865	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 20V, Positive-QTOF	splash10-0a4r-0921000000-b05db40af4777a2d72bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 40V, Positive-QTOF	splash10-0a4i-2910000000-9f50e4bd2a719d21ce7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 10V, Negative-QTOF	splash10-066r-1349000000-013c32f9e476cbeae20f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 20V, Negative-QTOF	splash10-0a4i-1964000000-7a9c163af0f34d513a3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 40V, Negative-QTOF	splash10-0a4i-4940000000-24e0f4dda5de99f364eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 10V, Positive-QTOF	splash10-0uy0-0927000000-e0a71ddf3839461fbfd3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 20V, Positive-QTOF	splash10-0udj-0937000000-f20ff861affb6e151115	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 40V, Positive-QTOF	splash10-0gbd-5950000000-f0d78f87921cf332bf0d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 10V, Negative-QTOF	splash10-01b9-0009000000-a75075a6ac09672111d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 20V, Negative-QTOF	splash10-0avi-3439000000-833e50cdd6ea8ffb1540	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-3-prenylbenzoic acid glucoside 40V, Negative-QTOF	splash10-0a4i-1920000000-3195cfb382f1db1c006f	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

FDB019551

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

12312707

PDB ID

Not Available

ChEBI ID

175737

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 4-Hydroxy-3-prenylbenzoic acid glucoside (HMDB0039891)

MOL for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

3D MOL for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

3D SDF for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

3D-SDF for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

PDB for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

3D PDB for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

SMILES for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

INCHI for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

Structure for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

3D Structure for HMDB0039891 (4-Hydroxy-3-prenylbenzoic acid glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra