Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:29 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029452

Secondary Accession Numbers

HMDB29452

Metabolite Identification

Common Name

L-DOPA 3'-glucoside

Description

L-DOPA 3'-glucoside belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-DOPA 3'-glucoside has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make L-dopa 3'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-DOPA 3'-glucoside.

Structure

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

HMDB0029452
     RDKit          3D
L-DOPA 3'-glucoside
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.2578   -0.4152    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    0.0827   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.3694   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    1.1998    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    1.4109    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.2611    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.8916    2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    0.7370    3.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.6701    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.3014    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.0193   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -1.2875   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.6151   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -2.4222   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -1.6438   -2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -0.5642    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374   -0.8975    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    0.8229   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    1.7144    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    1.0025   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    2.2819   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.8272    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -0.9667   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.7413   -2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -2.2223   -0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -0.1211    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -1.3943    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    0.3516   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.7456   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    2.1006    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.7021    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.4343    3.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    0.4678    3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    0.1415   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -2.3823    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.6521   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -3.3860   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -1.0673   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -0.5621    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -1.4518    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496    1.2504   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388    1.1609    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    0.8267   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    2.3064   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    0.6602   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -2.9477   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  2  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
 22  4  1  0
 20 11  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
M  END


  Mrv0541 05061304472D          

 25 26  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    3.7125    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
    0.0000    0.0000    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
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029452

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO9/c16-7(14(22)23)3-6-1-2-8(18)9(4-6)24-15-13(21)12(20)11(19)10(5-17)25-15/h1-2,4,7,10-13,15,17-21H,3,5,16H2,(H,22,23)

> <INCHI_KEY>
NIMVDZOWEYJNTR-UHFFFAOYSA-N

> <FORMULA>
C15H21NO9

> <MOLECULAR_WEIGHT>
359.3285

> <EXACT_MASS>
359.121631275

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72106353530304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-4.060213676550562

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.95287791742414

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.387994401457176

> <JCHEM_PKA_STRONGEST_BASIC>
9.285061288670152

> <JCHEM_POLAR_SURFACE_AREA>
182.92999999999998

> <JCHEM_REFRACTIVITY>
81.2225

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029452
     RDKit          3D
L-DOPA 3'-glucoside
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.2578   -0.4152    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    0.0827   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.3694   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    1.1998    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    1.4109    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.2611    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.8916    2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    0.7370    3.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.6701    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.3014    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.0193   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -1.2875   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.6151   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -2.4222   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -1.6438   -2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -0.5642    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374   -0.8975    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    0.8229   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    1.7144    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    1.0025   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    2.2819   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.8272    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -0.9667   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.7413   -2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -2.2223   -0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -0.1211    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -1.3943    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    0.3516   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.7456   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    2.1006    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.7021    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.4343    3.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    0.4678    3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    0.1415   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -2.3823    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.6521   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -3.3860   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -1.0673   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -0.5621    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -1.4518    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496    1.2504   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388    1.1609    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    0.8267   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    2.3064   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    0.6602   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -2.9477   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  2  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
 22  4  1  0
 20 11  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3    6    7                                                       
CONECT    4    6    9                                                       
CONECT    5   10   17                                                       
CONECT    6    1    3    4                                                  
CONECT    7    3   14   16                                                  
CONECT    8    2    9   18                                                  
CONECT    9    4    8   24                                                  
CONECT   10    5   11   25                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   15   21                                                  
CONECT   14    7   22   23                                                  
CONECT   15   13   24   25                                                  
CONECT   16    7                                                            
CONECT   17    5                                                            
CONECT   18    8                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   14                                                            
CONECT   24    9   15                                                       
CONECT   25   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0029452
HETATM    1  N1  UNL     1       5.258  -0.415   0.570  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.669   0.083  -0.633  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.900   1.369  -0.424  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.792   1.200   0.545  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.994   1.411   1.890  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.985   1.261   2.811  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.722   0.892   2.428  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.315   0.737   3.367  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.488   0.670   1.062  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.796   0.301   0.729  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.312   0.019  -0.536  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.716  -1.287  -0.625  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.924  -1.615  -0.131  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.668  -2.422  -1.208  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.799  -1.644  -2.331  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.795  -0.564   0.402  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.137  -0.898   0.095  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.563   0.823  -0.056  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.389   1.714   1.029  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.380   1.003  -0.962  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.856   2.282  -0.786  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.517   0.827   0.161  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.873  -0.967  -1.272  1.00  0.00           C  
HETATM   24  O8  UNL     1       3.271  -0.741  -2.339  1.00  0.00           O  
HETATM   25  O9  UNL     1       3.777  -2.222  -0.703  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.221  -0.121   0.745  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.037  -1.394   0.787  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.520   0.352  -1.325  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.575   1.746  -1.396  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.612   2.101   0.016  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.978   1.702   2.218  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.169   1.434   3.876  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.205   0.468   3.020  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.499   0.142  -1.275  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.752  -2.382   0.685  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.679  -2.652  -0.810  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.154  -3.386  -1.390  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.616  -1.067  -2.191  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.774  -0.562   1.533  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.542  -1.452   0.809  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.450   1.250  -0.613  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.339   1.161   1.867  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.634   0.827  -2.015  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.883   2.306  -1.012  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.354   0.660  -0.896  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.463  -2.948  -0.804  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3   23   28
CONECT    3    4   29   30
CONECT    4    5    5   22
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   22   22
CONECT   10   11
CONECT   11   12   20   34
CONECT   12   13
CONECT   13   14   16   35
CONECT   14   15   36   37
CONECT   15   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   44
CONECT   22   45
CONECT   23   24   24   25
CONECT   25   46
END

HMDB0029452
     RDKit          3D
L-DOPA 3'-glucoside
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.2578   -0.4152    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    0.0827   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.3694   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    1.1998    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    1.4109    1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.2611    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.8916    2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    0.7370    3.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.6701    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.3014    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.0193   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -1.2875   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.6151   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -2.4222   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -1.6438   -2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -0.5642    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374   -0.8975    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    0.8229   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    1.7144    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    1.0025   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    2.2819   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.8272    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -0.9667   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.7413   -2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -2.2223   -0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -0.1211    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -1.3943    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    0.3516   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.7456   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    2.1006    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.7021    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.4343    3.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    0.4678    3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    0.1415   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -2.3823    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.6521   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -3.3860   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -1.0673   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -0.5621    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -1.4518    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496    1.2504   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388    1.1609    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    0.8267   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    2.3064   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    0.6602   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -2.9477   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  2  0
  2 23  1  0
 23 24  2  0
 23 25  1  0
 22  4  1  0
 20 11  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate	Generator

Chemical Formula

C₁₅H₂₁NO₉

Average Molecular Weight

359.3285

Monoisotopic Molecular Weight

359.121631275

IUPAC Name

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

Traditional Name

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

CAS Registry Number

2275-95-8

SMILES

NC(CC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H21NO9/c16-7(14(22)23)3-6-1-2-8(18)9(4-6)24-15-13(21)12(20)11(19)10(5-17)25-15/h1-2,4,7,10-13,15,17-21H,3,5,16H2,(H,22,23)

InChI Key

NIMVDZOWEYJNTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Phenoxy compound
Phenol ether
Aralkylamine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Amino acid
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Polyol
Acetal
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Alcohol
Primary alcohol
Carbonyl group
Primary amine
Organic oxide
Amine
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029452)
Cytoplasm (HMDB: HMDB0029452)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029452)

Source

Endogenous

Endogenous (HMDB: HMDB0029452)

Plant

Fabaceae (HMDB: HMDB0029452)

Exogenous

Food

Food (HMDB: HMDB0029452)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.5 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-4.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.39	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.22 m³·mol⁻¹	ChemAxon
Polarizability	33.72 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]+	183.363	31661259
DarkChem	[M-H]-	179.272	31661259
DeepCCS	[M+H]+	179.432	30932474
DeepCCS	[M-H]-	177.074	30932474
DeepCCS	[M-2H]-	210.427	30932474
DeepCCS	[M+Na]+	186.084	30932474
AllCCS	[M+H]+	182.3	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	184.9	32859911
AllCCS	[M+Na]+	185.6	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	179.3	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-DOPA 3'-glucoside	NC(CC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1)C(O)=O	4421.8	Standard polar	33892256
L-DOPA 3'-glucoside	NC(CC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1)C(O)=O	3410.3	Standard non polar	33892256
L-DOPA 3'-glucoside	NC(CC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1)C(O)=O	3270.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-DOPA 3'-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C(O)C1O	3239.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C1O	3207.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C1O	3192.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(CC(N)C(=O)O)=CC=C2O)OC(CO)C(O)C1O	3206.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O)C(O)C1O	3277.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TMS,isomer #6	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	3214.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O	3312.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O	3144.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C1O[Si](C)(C)C	3154.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)C(=O)O	3249.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #12	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	3119.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3160.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(CC(N)C(=O)O)=CC=C2O)OC(CO)C(O)C1O[Si](C)(C)C	3175.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #15	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)C(=O)O	3236.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #16	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	3124.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3190.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #18	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)C(=O)O	3254.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #19	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3172.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	3180.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #20	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O	3289.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #21	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O[Si](C)(C)C	3202.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #22	C[Si](C)(C)N(C(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O)[Si](C)(C)C	3445.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	3185.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	3150.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	3186.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1)C(=O)O	3264.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	3131.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3189.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C1O	3166.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	3087.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3110.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3146.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)C(=O)O	3202.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3098.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)C(=O)O	3164.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #15	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)C(=O)O	3193.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O	3323.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	3090.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3042.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3062.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	3065.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #20	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)C(=O)O[Si](C)(C)C	3093.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3094.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3108.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #23	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)C(=O)O	3220.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3121.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #25	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)C(=O)O	3185.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #26	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)C(=O)O	3173.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #27	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C1O	3344.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #28	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	3068.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #29	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3057.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	3030.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #30	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)C(=O)O[Si](C)(C)C	3070.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3108.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #32	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)C(=O)O	3185.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #33	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)C(=O)O	3201.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C1O	3327.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #35	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	3081.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #36	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3095.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #37	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)C(=O)O	3227.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #38	C[Si](C)(C)OC1C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)OC(CO)C(O)C1O	3337.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #39	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O[Si](C)(C)C	3146.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	3054.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O	3370.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #41	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3283.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1)C(=O)O[Si](C)(C)C	3082.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3120.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3074.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3109.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1)C(=O)O	3198.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3039.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)C(=O)O[Si](C)(C)C	3040.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O	3226.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3080.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3111.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)C(=O)O	3164.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3067.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #16	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)C(=O)O	3105.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)C(=O)O	3147.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	3266.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3120.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3017.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #20	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)C(=O)O	3150.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #21	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)C(=O)O	3191.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	3277.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #23	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)C(=O)O	3137.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	3268.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	3272.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3015.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3036.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #28	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)C(=O)O[Si](C)(C)C	3070.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #29	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2995.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3030.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #30	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)C(=O)O[Si](C)(C)C	3034.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #31	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3057.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3258.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3084.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #34	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)C(=O)O	3139.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #35	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)C(=O)O	3162.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #36	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3292.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #37	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)C(=O)O	3167.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #38	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C1O	3280.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #39	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C1O[Si](C)(C)C	3278.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1)C(=O)O[Si](C)(C)C	3054.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #40	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3019.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #41	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)C(=O)O[Si](C)(C)C	3042.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #42	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3040.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #43	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3250.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #44	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)C(=O)O	3157.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3272.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #46	C[Si](C)(C)OC1C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)OC(CO)C(O)C1O[Si](C)(C)C	3288.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #47	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3068.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #48	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3249.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #49	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3284.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3005.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #50	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3261.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3057.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3047.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3005.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)C(=O)O[Si](C)(C)C	3015.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3045.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3087.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	3219.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)C(=O)O[Si](C)(C)C	3055.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	3218.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	3215.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3125.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #16	C[Si](C)(C)NC(CC1=CC=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)C(=O)O	3149.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=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)C(=O)O	3171.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3270.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #19	C[Si](C)(C)NC(CC1=CC=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)C(=O)O	3134.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3066.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3252.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3258.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #22	C[Si](C)(C)NC(CC1=CC=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)C(=O)O	3169.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3286.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3298.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3278.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #26	C[Si](C)(C)OC(=O)C(N)CC1=CC=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	3010.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #27	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)C(=O)O[Si](C)(C)C	3057.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #28	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3075.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #29	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3253.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3073.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #30	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3033.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #31	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3228.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #32	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3240.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #33	C[Si](C)(C)NC(CC1=CC=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)C(=O)O	3146.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #34	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3278.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #35	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3285.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #36	C[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3282.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #37	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3055.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #38	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3257.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #39	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3234.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3038.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #40	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3284.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #41	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3252.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1)C(=O)O[Si](C)(C)C	3056.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1)C(=O)O[Si](C)(C)C	3057.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	3218.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3027.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,5TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3049.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3059.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3248.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3231.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=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)C(=O)O	3165.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3289.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3299.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3284.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3291.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C	3067.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #18	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3256.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #19	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3268.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C	3104.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #20	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3214.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #21	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3290.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #22	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3258.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C	3129.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3238.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C	3103.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3256.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3235.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C	3071.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,6TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3228.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C	3104.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C	3162.7	Standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3273.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3262.7	Standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3289.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3294.2	Standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3282.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3257.3	Standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3256.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3247.1	Standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3298.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3217.1	Standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=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)N([Si](C)(C)C)[Si](C)(C)C	3247.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,7TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=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)N([Si](C)(C)C)[Si](C)(C)C	3225.5	Standard non polar	33892256
L-DOPA 3'-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C(O)C1O	3489.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C1O	3486.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C1O	3464.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CC(N)C(=O)O)=CC=C2O)OC(CO)C(O)C1O	3475.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O)C(O)C1O	3541.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	3486.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O	3586.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O	3599.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3608.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)C(=O)O	3732.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3596.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3634.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CC(N)C(=O)O)=CC=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3622.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)C(=O)O	3720.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3606.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3647.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3721.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	3670.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3635.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O	3779.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3688.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3857.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3610.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3607.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3614.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1)C(=O)O	3689.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3618.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3660.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3620.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3771.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3759.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3774.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3803.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3755.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3810.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3807.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O	3975.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3792.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3733.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3738.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3726.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3782.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3771.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3779.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3871.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3745.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3812.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3810.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C1O	4002.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3779.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3746.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3740.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3788.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3791.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3870.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3830.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C1O	3990.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3790.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3776.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3869.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)OC(CO)C(O)C1O	3989.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3842.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3731.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O	4051.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3980.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3753.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3766.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3768.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3766.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3838.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3916.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3896.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O	4095.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3962.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3982.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3964.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3954.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3976.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3965.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4170.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3968.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3932.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3966.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3998.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4133.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3962.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4138.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4138.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3924.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3932.9	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3937.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3890.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3918.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3907.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3904.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4118.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3939.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3980.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3982.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4189.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #37	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3950.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4145.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4146.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3914.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=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	3936.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #41	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3954.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3911.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4122.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O	3994.3	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4189.0	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4164.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3927.2	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4109.4	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4182.1	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3909.8	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4178.5	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3942.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3884.7	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3909.6	Semi standard non polar	33892256
L-DOPA 3'-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=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)C(=O)O[Si](C)(C)C(C)(C)C	3915.5	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 - L-DOPA 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kfx-9456000000-529714f54a5839fdb849	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-DOPA 3'-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-001i-4491018000-c346d66fa82972d5b0e4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-DOPA 3'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-DOPA 3'-glucoside GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-DOPA 3'-glucoside GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-DOPA 3'-glucoside GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-DOPA 3'-glucoside GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-DOPA 3'-glucoside GC-MS (TBDMS_4_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-DOPA 3'-glucoside GC-MS ("L-DOPA 3'-glucoside,3TBDMS,#6" 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 - L-DOPA 3'-glucoside 10V, Positive-QTOF	splash10-0il4-0916000000-d9ce30ad840226f08138	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 20V, Positive-QTOF	splash10-0udi-0901000000-e63d0155a378c2e4a295	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 40V, Positive-QTOF	splash10-0udi-1900000000-84b5aca0eae3451ad1aa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 10V, Negative-QTOF	splash10-0a4j-2819000000-83de1061835f69c2ea59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 20V, Negative-QTOF	splash10-0002-1901000000-ff211b98b446c7c86f30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 40V, Negative-QTOF	splash10-0fdk-6900000000-f73cda1ba059aaf7aea3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 10V, Positive-QTOF	splash10-0uea-0900000000-554148ba14679c391c43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 20V, Positive-QTOF	splash10-0udi-0900000000-61208240d3f2c7dd30da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 40V, Positive-QTOF	splash10-052r-2910000000-33097ca8454c026f73be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 10V, Negative-QTOF	splash10-0a4j-0907000000-0e5b0391e5c01c2f01dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 20V, Negative-QTOF	splash10-00di-3931000000-d78dd9beb432f90d4f2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-DOPA 3'-glucoside 40V, Negative-QTOF	splash10-00di-5900000000-3a39697e18419384caa1	2021-09-22	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

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

FDB000568

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

72983473

PDB ID

Not Available

ChEBI ID

168194

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 L-DOPA 3'-glucoside (HMDB0029452)

MOL for HMDB0029452 (L-DOPA 3'-glucoside)

3D MOL for HMDB0029452 (L-DOPA 3'-glucoside)

3D SDF for HMDB0029452 (L-DOPA 3'-glucoside)

3D-SDF for HMDB0029452 (L-DOPA 3'-glucoside)

PDB for HMDB0029452 (L-DOPA 3'-glucoside)

3D PDB for HMDB0029452 (L-DOPA 3'-glucoside)

SMILES for HMDB0029452 (L-DOPA 3'-glucoside)

INCHI for HMDB0029452 (L-DOPA 3'-glucoside)

Structure for HMDB0029452 (L-DOPA 3'-glucoside)

3D Structure for HMDB0029452 (L-DOPA 3'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra