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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:39:30 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040121

Secondary Accession Numbers

HMDB40121

Metabolite Identification

Common Name

Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside

Description

Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside.

Structure

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


  Mrv0541 05061311382D          

 28 29  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 19  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0040121
     RDKit          3D
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside
 54 55  0  0  0  0  0  0  0  0999 V2000
    0.9968    6.7800   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    5.3883   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    4.5354   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    5.0151    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    3.0990    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    2.2457    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.8853    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -0.0369    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -0.7931   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -2.0884   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.7391   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -2.9989    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    0.4404    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.8837    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.2750    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    0.8836    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.2830    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -0.6348   -0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -1.9051   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -2.6320   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.9700   -2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -1.7463    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.7164   -0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -1.2835    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -2.3301    2.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -0.0731    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    1.0684    1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    2.6039    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    7.4251    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    6.9941   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    6.9563   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    2.5840    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    0.4728    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.7688    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -0.2104   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -2.3791   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -2.4739   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -3.8320   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -3.8964    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -3.4520    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -2.5000    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -1.6296    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -1.1802    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -2.4688    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.6669   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -3.6616   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -2.4601   -2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -2.6792    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -0.5427    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -1.0008    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -2.8128    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.0273    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    1.7503    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.2994   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28  5  1  0
 26 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END


  Mrv0541 05061311382D          

 28 29  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  3  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 19  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040121

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O9/c1-9(2)4-5-10-6-11(18(25)26-3)7-12(14(10)21)27-19-17(24)16(23)15(22)13(8-20)28-19/h4,6-7,13,15-17,19-24H,5,8H2,1-3H3

> <INCHI_KEY>
OZKMIACEGRRXQA-UHFFFAOYSA-N

> <FORMULA>
C19H26O9

> <MOLECULAR_WEIGHT>
398.4043

> <EXACT_MASS>
398.15768243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62864632291437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.830091042666666

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200304344312414

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.665692522000045

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549160275

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
98.43229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040121
     RDKit          3D
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside
 54 55  0  0  0  0  0  0  0  0999 V2000
    0.9968    6.7800   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    5.3883   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    4.5354   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    5.0151    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    3.0990    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    2.2457    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.8853    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -0.0369    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -0.7931   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -2.0884   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.7391   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -2.9989    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    0.4404    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.8837    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.2750    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    0.8836    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.2830    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -0.6348   -0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -1.9051   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -2.6320   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.9700   -2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -1.7463    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.7164   -0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -1.2835    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -2.3301    2.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -0.0731    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    1.0684    1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    2.6039    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    7.4251    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    6.9941   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    6.9563   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    2.5840    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    0.4728    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.7688    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -0.2104   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -2.3791   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -2.4739   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -3.8320   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -3.8964    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -3.4520    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -2.5000    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -1.6296    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -1.1802    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -2.4688    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.6669   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -3.6616   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -2.4601   -2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -2.6792    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -0.5427    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -1.0008    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -2.8128    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.0273    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    1.7503    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.2994   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28  5  1  0
 26 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  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       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   26                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6   10   11                                                       
CONECT    7   11   12                                                       
CONECT    8   13   20                                                       
CONECT    9    1    2    4                                                  
CONECT   10    5    6   14                                                  
CONECT   11    6    7   18                                                  
CONECT   12    7   14   27                                                  
CONECT   13    8   15   28                                                  
CONECT   14   10   12   21                                                  
CONECT   15   13   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   19   24                                                  
CONECT   18   11   25   26                                                  
CONECT   19   17   27   28                                                  
CONECT   20    8                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26    3   18                                                       
CONECT   27   12   19                                                       
CONECT   28   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0040121
HETATM    1  C1  UNL     1       0.997   6.780  -0.570  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.789   5.388  -0.307  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.829   4.535  -0.002  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.988   5.015   0.045  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.581   3.099   0.262  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.613   2.246   0.551  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.390   0.885   0.794  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.505  -0.037   1.068  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.951  -0.793  -0.107  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.091  -2.088  -0.129  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.557  -2.739  -1.409  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.865  -2.999   1.002  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.103   0.440   0.732  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.765  -0.884   0.957  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.016   1.275   0.440  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.276   0.884   0.366  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.957  -0.283   0.536  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.510  -0.635  -0.729  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.029  -1.905  -0.563  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.168  -2.632  -1.889  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.007  -1.970  -2.757  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.343  -1.746   0.160  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.032  -0.716  -0.475  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.002  -1.283   1.576  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.413  -2.330   2.241  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.114  -0.073   1.528  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.846   1.068   1.182  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.317   2.604   0.212  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.515   7.425   0.168  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.053   6.994  -0.765  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.466   6.956  -1.548  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.631   2.584   0.604  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.347   0.473   1.609  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.111  -0.769   1.826  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.184  -0.210  -1.041  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.976  -2.379  -2.277  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.633  -2.474  -1.517  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.488  -3.832  -1.383  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.541  -3.896   0.925  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.839  -3.452   0.869  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.982  -2.500   1.962  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.384  -1.630   1.186  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.434  -1.180   0.858  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.356  -2.469   0.108  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.156  -2.667  -2.341  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.520  -3.662  -1.743  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.851  -2.460  -2.946  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.916  -2.679   0.220  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.855  -0.543   0.024  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.932  -1.001   2.124  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.027  -2.813   2.843  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.624   0.027   2.519  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.652   1.750   1.883  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.488   3.299  -0.018  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   28
CONECT    6    7   32
CONECT    7    8   13   13
CONECT    8    9   33   34
CONECT    9   10   10   35
CONECT   10   11   12
CONECT   11   36   37   38
CONECT   12   39   40   41
CONECT   13   14   15
CONECT   14   42
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   43
CONECT   18   19
CONECT   19   20   22   44
CONECT   20   21   45   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   26   50
CONECT   25   51
CONECT   26   27   52
CONECT   27   53
CONECT   28   54
END

HMDB0040121
     RDKit          3D
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside
 54 55  0  0  0  0  0  0  0  0999 V2000
    0.9968    6.7800   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    5.3883   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    4.5354   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    5.0151    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    3.0990    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    2.2457    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.8853    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -0.0369    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -0.7931   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -2.0884   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.7391   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -2.9989    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    0.4404    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.8837    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.2750    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    0.8836    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.2830    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -0.6348   -0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -1.9051   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -2.6320   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.9700   -2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -1.7463    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.7164   -0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018   -1.2835    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -2.3301    2.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -0.0731    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    1.0684    1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    2.6039    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    7.4251    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    6.9941   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    6.9563   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    2.5840    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    0.4728    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.7688    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -0.2104   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -2.3791   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -2.4739   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -3.8320   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -3.8964    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -3.4520    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -2.5000    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -1.6296    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -1.1802    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -2.4688    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.6669   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -3.6616   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -2.4601   -2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -2.6792    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -0.5427    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -1.0008    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -2.8128    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.0273    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    1.7503    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.2994   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28  5  1  0
 26 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3,4-dihydroxy-5-prenylbenzoic acid 3-glucoside	Generator
Methyl 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	Generator

Chemical Formula

C₁₉H₂₆O₉

Average Molecular Weight

398.4043

Monoisotopic Molecular Weight

398.15768243

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1

InChI Identifier

InChI=1S/C19H26O9/c1-9(2)4-5-10-6-11(18(25)26-3)7-12(14(10)21)27-19-17(24)16(23)15(22)13(8-20)28-19/h4,6-7,13,15-17,19-24H,5,8H2,1-3H3

InChI Key

OZKMIACEGRRXQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
12-hydroxysteroid
Hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040121)
Cytoplasm (HMDB: HMDB0040121)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040121)

Source

Exogenous

Food

Food (HMDB: HMDB0040121)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Endogenous

Plant

Plant (HMDB: HMDB0040121)

Not Available

Nutrient (HMDB: HMDB0040121)

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	2.28 g/L	ALOGPS
logP	0.28	ALOGPS
logP	0.83	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.67	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	98.43 m³·mol⁻¹	ChemAxon
Polarizability	40.63 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]+	195.462	31661259
DarkChem	[M-H]-	189.416	31661259
DeepCCS	[M+H]+	195.311	30932474
DeepCCS	[M-H]-	192.953	30932474
DeepCCS	[M-2H]-	227.045	30932474
DeepCCS	[M+Na]+	202.355	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.1	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	193.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside	COC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1	4242.4	Standard polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside	COC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1	3187.3	Standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside	COC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1	3281.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TMS,isomer #1	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	3181.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TMS,isomer #2	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	3162.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TMS,isomer #3	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	3136.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TMS,isomer #4	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	3162.2	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TMS,isomer #5	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3174.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #1	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	3106.3	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #10	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	3110.2	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #2	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3124.2	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #3	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3119.3	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #4	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3123.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #5	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	3121.5	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #6	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3109.5	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #7	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3116.1	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #8	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	3102.2	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TMS,isomer #9	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3121.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #1	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3078.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #10	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3073.6	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #2	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3069.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #3	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3078.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #4	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3116.4	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #5	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3144.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #6	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3114.2	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #7	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3066.4	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #8	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3082.2	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TMS,isomer #9	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3096.7	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TMS,isomer #1	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3099.4	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TMS,isomer #2	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3129.2	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TMS,isomer #3	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3098.6	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TMS,isomer #4	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3152.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TMS,isomer #5	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3072.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,5TMS,isomer #1	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3143.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TBDMS,isomer #1	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3408.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TBDMS,isomer #2	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3421.3	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TBDMS,isomer #3	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3394.0	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TBDMS,isomer #4	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3419.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,1TBDMS,isomer #5	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3413.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #1	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3561.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #10	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3587.3	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #2	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3575.0	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #3	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3562.6	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #4	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3571.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #5	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3590.5	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #6	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3572.7	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #7	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3582.0	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #8	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3567.3	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,2TBDMS,isomer #9	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3585.9	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #1	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3729.5	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #10	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3750.6	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #2	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3720.7	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #3	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3728.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #4	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3774.7	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #5	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3809.5	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #6	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3776.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #7	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3736.1	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #8	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3750.6	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,isomer #9	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3775.0	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TBDMS,isomer #1	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3947.6	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TBDMS,isomer #2	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3976.4	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TBDMS,isomer #3	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3945.4	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TBDMS,isomer #4	COC(=O)C1=CC(CC=C(C)C)=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3991.8	Semi standard non polar	33892256
Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,4TBDMS,isomer #5	COC(=O)C1=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3931.2	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 - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05v0-7219000000-fb757565940f32827072	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-0133019000-9d10d76cf655de174395	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside GC-MS ("Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside,3TBDMS,#10" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 10V, Positive-QTOF	splash10-00ks-0289000000-53a5db7fd36937dacd9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 20V, Positive-QTOF	splash10-0a4r-3691000000-ee4f2e60aa20d8eefedc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 40V, Positive-QTOF	splash10-004i-3931000000-19e9c9d5c7a2fd6b1613	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 10V, Negative-QTOF	splash10-000b-0259000000-1c4a8db971f1923501e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 20V, Negative-QTOF	splash10-000i-1393000000-935c576f38c4b65fd2ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 40V, Negative-QTOF	splash10-004r-4970000000-a623d995110085fd33a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 10V, Positive-QTOF	splash10-00p0-0982000000-3fd1d3b2536ded8534d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 20V, Positive-QTOF	splash10-014i-0491000000-41b1e66f997b93642a82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 40V, Positive-QTOF	splash10-01rb-9784000000-e6195a545aae194d0ef6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 10V, Negative-QTOF	splash10-0002-0239000000-ed1fbf3b732edadca693	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 20V, Negative-QTOF	splash10-004s-1498000000-203a8d8786caae25066c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside 40V, Negative-QTOF	splash10-004r-2791000000-ec24219ca405d772f3fc	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

FDB019812

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

131752776

PDB ID

Not Available

ChEBI ID

172635

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 Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside (HMDB0040121)

MOL for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

3D MOL for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

3D SDF for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

3D-SDF for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

PDB for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

3D PDB for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

SMILES for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

INCHI for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

Structure for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

3D Structure for HMDB0040121 (Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra