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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:09:01 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062374

Secondary Accession Numbers

HMDB62374

Metabolite Identification

Common Name

4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside

Description

4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside, also known as 4-AHPh-oba-glu, is classified as a member of the Phenolic glycosides. Phenolic glycosides 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-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside is considered to be slightly soluble (in water) and acidic

Structure

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

  Mrv1652303211707092D          

 31 32  0  0  1  0            999 V2000
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   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   -0.4125    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
   -0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   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
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 21  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  1  0  0  0
M  END

HMDB0062374
     RDKit          3D
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.8760    0.4073    1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    0.1186    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.0765   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.0150   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -0.1488   -0.9337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1673    0.9886   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    1.2666    0.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1087    1.8497    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    2.1110    2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    0.1292    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1074    0.4984    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.9840   -0.4876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4766   -2.0289   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.3521   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8687   -2.4953   -1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.3533   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -0.4435   -2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -0.2448   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.0383   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.2313    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.4755    1.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    0.1451    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386    0.3280    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    0.2468    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843    0.9835    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391   -0.6536    1.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3457    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.3018    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.3968   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    2.0912   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    2.8285    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    1.1484    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.7162    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -0.2696    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817   -0.2339    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -0.4762   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839   -2.5304   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -1.5007    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -3.1597   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.5194   -2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -0.6664   -3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -0.3068   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.7864   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -0.9269   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -0.4447    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    1.3460    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -1.5808    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 19  2  1  0
 14  5  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  6
  7 30  1  6
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  1
 11 35  1  0
 12 36  1  6
 13 37  1  0
 14 38  1  1
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
M  END

  Mrv1652303211707092D          

 31 32  0  0  1  0            999 V2000
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   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   -0.4125    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
   -0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   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
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 21  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062374

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC(C(=O)CCC(O)=O)=C2N)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO9/c17-12-7(8(19)4-5-11(20)21)2-1-3-9(12)25-16-15(24)14(23)13(22)10(6-18)26-16/h1-3,10,13-16,18,22-24H,4-6,17H2,(H,20,21)/t10-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
XEXCWFKGYJFAQK-LMXXTMHSSA-N

> <FORMULA>
C16H21NO9

> <MOLECULAR_WEIGHT>
371.342

> <EXACT_MASS>
371.12163126

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.877820165184495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.5978580317992224

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.20005550101391

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.773014234533959

> <JCHEM_PKA_STRONGEST_BASIC>
2.280545183851406

> <JCHEM_POLAR_SURFACE_AREA>
179.76999999999998

> <JCHEM_REFRACTIVITY>
86.17980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062374
     RDKit          3D
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.8760    0.4073    1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    0.1186    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.0765   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.0150   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -0.1488   -0.9337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1673    0.9886   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    1.2666    0.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1087    1.8497    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    2.1110    2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    0.1292    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1074    0.4984    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.9840   -0.4876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4766   -2.0289   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.3521   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8687   -2.4953   -1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.3533   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -0.4435   -2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -0.2448   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.0383   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.2313    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.4755    1.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    0.1451    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386    0.3280    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    0.2468    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843    0.9835    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391   -0.6536    1.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3457    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.3018    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.3968   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    2.0912   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    2.8285    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    1.1484    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.7162    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -0.2696    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817   -0.2339    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -0.4762   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839   -2.5304   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -1.5007    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -3.1597   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.5194   -2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -0.6664   -3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -0.3068   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.7864   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -0.9269   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -0.4447    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    1.3460    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -1.5808    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 19  2  1  0
 14  5  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  6
  7 30  1  6
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  1
 11 35  1  0
 12 36  1  6
 13 37  1  0
 14 38  1  1
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   29                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   23                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13    9   22                                                  
CONECT   22   21                                                            
CONECT   23    6   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26    2   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0062374
HETATM    1  N1  UNL     1       0.876   0.407   1.568  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.153   0.119   0.225  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.073  -0.076  -0.660  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.216   0.015  -0.207  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.385  -0.149  -0.934  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.167   0.989  -1.009  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.926   1.267   0.082  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.109   1.850   1.246  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.961   2.111   2.336  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.788   0.129   0.559  1.00  0.00           C  
HETATM   11  O4  UNL     1      -6.107   0.498   0.724  1.00  0.00           O  
HETATM   12  C7  UNL     1      -4.625  -0.984  -0.488  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.477  -2.029  -0.252  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.159  -1.352  -0.426  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.869  -2.495  -1.148  1.00  0.00           O  
HETATM   16  C9  UNL     1       0.404  -0.353  -1.955  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.729  -0.443  -2.403  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.748  -0.245  -1.499  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.462   0.038  -0.175  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.574   0.231   0.738  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.327   0.475   1.939  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.984   0.145   0.287  1.00  0.00           C  
HETATM   23  C15 UNL     1       5.939   0.328   1.438  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.356   0.247   0.965  1.00  0.00           C  
HETATM   25  O8  UNL     1       7.784   0.983   0.032  1.00  0.00           O  
HETATM   26  O9  UNL     1       8.239  -0.654   1.547  1.00  0.00           O  
HETATM   27  H1  UNL     1       0.532   1.346   1.890  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.998  -0.302   2.336  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.138  -0.397  -1.979  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.629   2.091  -0.200  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.683   2.828   0.948  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.317   1.148   1.576  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.700   2.716   2.078  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.339  -0.270   1.506  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.582  -0.234   1.201  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.799  -0.476  -1.465  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.584  -2.530  -1.125  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.899  -1.501   0.639  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.345  -3.160  -0.619  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.344  -0.519  -2.703  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.935  -0.666  -3.440  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.794  -0.307  -1.804  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.218   0.786  -0.565  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.117  -0.927  -0.063  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.779  -0.445   2.206  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.807   1.346   1.871  1.00  0.00           H  
HETATM   47  H21 UNL     1       8.320  -1.581   1.096  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3    3   19
CONECT    3    4   16
CONECT    4    5
CONECT    5    6   14   29
CONECT    6    7
CONECT    7    8   10   30
CONECT    8    9   31   32
CONECT    9   33
CONECT   10   11   12   34
CONECT   11   35
CONECT   12   13   14   36
CONECT   13   37
CONECT   14   15   38
CONECT   15   39
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   43   44
CONECT   23   24   45   46
CONECT   24   25   25   26
CONECT   26   47
END

HMDB0062374
     RDKit          3D
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.8760    0.4073    1.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    0.1186    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.0765   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.0150   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -0.1488   -0.9337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1673    0.9886   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    1.2666    0.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1087    1.8497    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    2.1110    2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    0.1292    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1074    0.4984    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.9840   -0.4876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4766   -2.0289   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.3521   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8687   -2.4953   -1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.3533   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -0.4435   -2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -0.2448   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.0383   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.2313    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.4755    1.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    0.1451    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386    0.3280    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    0.2468    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843    0.9835    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391   -0.6536    1.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3457    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.3018    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.3968   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    2.0912   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    2.8285    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    1.1484    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.7162    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -0.2696    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817   -0.2339    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -0.4762   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839   -2.5304   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -1.5007    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -3.1597   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.5194   -2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -0.6664   -3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -0.3068   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.7864   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -0.9269   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -0.4447    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    1.3460    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -1.5808    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 19  2  1  0
 14  5  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  6
  7 30  1  6
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  1
 11 35  1  0
 12 36  1  6
 13 37  1  0
 14 38  1  1
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(2-Amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxobutanoate	Generator
4-(2-amino-3-Hydroxyphenyl)-4-oxobutanoate O-glucoside	Generator
4-AHPh-oba-glu	HMDB

Chemical Formula

C₁₆H₂₁NO₉

Average Molecular Weight

371.342

Monoisotopic Molecular Weight

371.12163126

IUPAC Name

4-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxobutanoic acid

Traditional Name

4-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC(C(=O)CCC(O)=O)=C2N)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C16H21NO9/c17-12-7(8(19)4-5-11(20)21)2-1-3-9(12)25-16-15(24)14(23)13(22)10(6-18)26-16/h1-3,10,13-16,18,22-24H,4-6,17H2,(H,20,21)/t10-,13-,14+,15-,16-/m1/s1

InChI Key

XEXCWFKGYJFAQK-LMXXTMHSSA-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
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Butyrophenone
Phenylketone
Phenol ether
Aryl ketone
Aryl alkyl ketone
Phenoxy compound
Aniline or substituted anilines
Gamma-keto acid
Benzoyl
Oxane
Benzenoid
Monosaccharide
Keto acid
Monocyclic benzene moiety
Primary aromatic amine
Vinylogous amide
Amino acid or derivatives
Secondary alcohol
Ketone
Amino acid
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Aldehyde
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organic nitrogen compound
Primary amine
Primary alcohol
Organopnictogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062374)

Process

Not Available

Role

Not Available

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	7.57 g/l	ALOGPS
LogP	-1.11	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-1.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	2.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.18 m³·mol⁻¹	ChemAxon
Polarizability	35.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	184.134	31661259
DarkChem	[M-H]-	182.186	31661259
DeepCCS	[M+H]+	173.784	30932474
DeepCCS	[M-H]-	171.388	30932474
DeepCCS	[M-2H]-	204.539	30932474
DeepCCS	[M+Na]+	180.352	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	183.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside	[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC(C(=O)CCC(O)=O)=C2N)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	4633.8	Standard polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside	[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC(C(=O)CCC(O)=O)=C2N)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	3421.2	Standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside	[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC(C(=O)CCC(O)=O)=C2N)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	3382.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@@H](O)[C@@H]1O	3206.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N	3234.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@H](CO)[C@@H](O)[C@@H]1O	3227.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@H](CO)[C@H]1O	3234.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@H]1O	3223.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TMS,isomer #6	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3397.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N)[C@H](O)[C@@H](O)[C@@H]1O	3188.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@@H]1CO	3214.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@H](CO)[C@H]1O	3217.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #12	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O	3342.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@H]1O[Si](C)(C)C	3206.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #14	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3340.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #15	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3329.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #16	C[Si](C)(C)N(C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O)[Si](C)(C)C	3301.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3194.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3196.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3202.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #5	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3318.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1N	3183.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1N	3205.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1N	3196.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TMS,isomer #9	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3351.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3181.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #10	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3313.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3218.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #12	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1N	3175.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1N	3183.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #14	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3299.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #15	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1N	3186.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #16	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3315.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #17	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3323.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N([Si](C)(C)C)[Si](C)(C)C	3233.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@H](CO)[C@H]1O[Si](C)(C)C	3214.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3186.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #20	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O	3333.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #21	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O	3337.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #22	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3242.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #23	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3329.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #24	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)O[C@H](CO)[C@H]1O	3240.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H]1O	3234.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3175.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #4	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3288.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3194.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3220.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #7	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O	3307.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3202.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TMS,isomer #9	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3305.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3178.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #10	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O	3319.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3223.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #12	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3307.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3225.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3234.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #15	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1N	3178.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #16	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3300.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #17	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3300.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1N([Si](C)(C)C)[Si](C)(C)C	3218.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #19	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3311.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3198.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1N([Si](C)(C)C)[Si](C)(C)C	3227.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #21	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3223.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #22	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O	3330.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #23	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)O[C@@H]1CO	3236.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #24	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)O[C@H](CO)[C@H]1O	3239.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3239.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #3	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3286.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3181.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #5	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3276.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #6	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3283.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3193.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3219.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TMS,isomer #9	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O	3300.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3182.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3261.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3264.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #12	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3298.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #13	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1N([Si](C)(C)C)[Si](C)(C)C	3234.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3237.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #15	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3234.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)O[C@H](CO)[C@H]1O[Si](C)(C)C	3256.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #2	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3286.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #3	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3298.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3228.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #5	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3292.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3234.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3237.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #8	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O	3324.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,5TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3252.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #1	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3300.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #1	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3173.2	Standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #1	C[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C	3569.4	Standard polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3254.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3178.4	Standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3526.8	Standard polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3266.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3197.7	Standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3478.6	Standard polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3258.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3164.9	Standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3493.1	Standard polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3294.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3153.9	Standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3494.3	Standard polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3250.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3163.4	Standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,6TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3457.2	Standard polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,7TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3289.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,7TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3179.4	Standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,7TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3359.0	Standard polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@@H](O)[C@@H]1O	3470.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N	3508.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@H](CO)[C@@H](O)[C@@H]1O	3489.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@H](CO)[C@H]1O	3489.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@H]1O	3479.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3627.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H](O)[C@@H]1O	3700.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@@H]1CO	3694.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@H](CO)[C@H]1O	3700.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O	3806.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3682.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3809.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3793.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	3784.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3692.0	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3693.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3692.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3779.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1N	3689.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1N	3697.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1N	3710.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	3823.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2N)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3904.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3937.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3892.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1N	3850.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1N	3862.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	3949.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1N	3865.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	3954.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	3964.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3946.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	3866.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3879.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O	3937.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O	3942.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3926.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3928.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O	3924.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3925.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3880.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	3946.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3878.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3902.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O	3938.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3880.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	3931.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2N)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4022.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O	4113.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4054.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O	4085.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4046.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4053.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1N	3983.5	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	4037.3	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	4050.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4069.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	4049.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2N)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4043.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4073.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4077.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O	4061.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[C@@H]1CO	4062.4	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1O	4062.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4061.9	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	4095.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4018.2	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	4068.6	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=CC=C1C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C	4076.1	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4060.7	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC(C(=O)CCC(=O)O)=C2N)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4065.8	Semi standard non polar	33892256
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)CCC(=O)O	4084.8	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-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-5945000000-e2760c01c25e8b1eca49	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0fdw-2843059000-0f63101e0a7582a29f34	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (TBDMS_3_21) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (TBDMS_3_22) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (TBDMS_4_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (TBDMS_4_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (TBDMS_4_22) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (TBDMS_4_23) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS (TBDMS_4_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside GC-MS ("4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside,3TBDMS,#21" 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 - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 10V, Positive-QTOF	splash10-0w2c-0629000000-839eebc5aba7b7d7a6b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 20V, Positive-QTOF	splash10-03dl-0910000000-8e0edc8f49b5b9a29699	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 40V, Positive-QTOF	splash10-03dl-3910000000-80f156f05d5752e28717	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 10V, Negative-QTOF	splash10-05fr-0349000000-753d1911a61c57fb4b70	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 20V, Negative-QTOF	splash10-0a4i-3984000000-af8e9222f29d259579f2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 40V, Negative-QTOF	splash10-0a4l-4930000000-799e8c9ab02286a73ad9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 10V, Negative-QTOF	splash10-0mbc-0928000000-1344c7c7018d65b7e7e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 20V, Negative-QTOF	splash10-03di-0900000000-cb1fbdd1936c15edc710	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 40V, Negative-QTOF	splash10-0bt9-2910000000-1817827a587133ece132	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 10V, Positive-QTOF	splash10-0gvo-0934000000-98b3d80f85d877ec466c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 20V, Positive-QTOF	splash10-0gwu-0859000000-ee35ff3a720e85f5b8a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside 40V, Positive-QTOF	splash10-0a4j-9610000000-21a0922b07cb3ed2c893	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

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

10948689

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside (HMDB0062374)

MOL for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

3D MOL for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

3D SDF for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

3D-SDF for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

PDB for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

3D PDB for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

SMILES for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

INCHI for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

Structure for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

3D Structure for HMDB0062374 (4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra