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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:32:57 UTC

Update Date

2022-09-22 18:35:09 UTC

HMDB ID

HMDB0029833

Secondary Accession Numbers

HMDB29833

Metabolite Identification

Common Name

Cyclodopa glucoside

Description

Cyclodopa glucoside belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Cyclodopa glucoside.

Structure

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

HMDB0029833
     RDKit          3D
Cyclodopa glucoside
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.2513    0.1667    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    0.5910    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    1.6348   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    0.0921   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.0931    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    0.2476    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    0.4141    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763   -0.5868    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.2866    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -0.4727    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.4060    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.9722    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    1.7391    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    0.9414    2.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -0.1628    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -1.2631    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.5854   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472    0.1825   -2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -0.3669   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.8068   -1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -1.7897    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.8776    1.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.9799    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.9739    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -0.9785    0.7594 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121    1.4585   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.2536   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    1.7646    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.7069   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    1.3961   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.4900    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.6676   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    2.2113    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788    2.5795    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.2916    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099    0.1544   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -1.5174    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -1.6475   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.1115   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -1.2034   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.2680   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.9308    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -2.9454    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -1.5850    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25  4  1  0
 24  6  1  0
 19 10  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
M  END

  Mrv0541 02241210282D          

 25 27  0  0  0  0            999 V2000
    1.3177   -2.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -2.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029833

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C3NC(CC3=C2)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23)

> <INCHI_KEY>
PXMFPPFHRQZIHO-UHFFFAOYSA-N

> <FORMULA>
C15H19NO9

> <MOLECULAR_WEIGHT>
357.3127

> <EXACT_MASS>
357.105981211

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.63341931151374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-2.9178504146240853

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.98876530697803

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0045725745540617

> <JCHEM_PKA_STRONGEST_BASIC>
4.539494544894914

> <JCHEM_POLAR_SURFACE_AREA>
168.93999999999997

> <JCHEM_REFRACTIVITY>
81.49749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029833
     RDKit          3D
Cyclodopa glucoside
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.2513    0.1667    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    0.5910    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    1.6348   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    0.0921   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.0931    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    0.2476    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    0.4141    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763   -0.5868    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.2866    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -0.4727    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.4060    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.9722    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    1.7391    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    0.9414    2.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -0.1628    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -1.2631    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.5854   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472    0.1825   -2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -0.3669   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.8068   -1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -1.7897    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.8776    1.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.9799    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.9739    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -0.9785    0.7594 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121    1.4585   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.2536   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    1.7646    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.7069   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    1.3961   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.4900    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.6676   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    2.2113    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788    2.5795    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.2916    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099    0.1544   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -1.5174    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -1.6475   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.1115   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -1.2034   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.2680   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.9308    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -2.9454    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -1.5850    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25  4  1  0
 24  6  1  0
 19 10  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       2.460  -4.325   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.994  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.340  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.672  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.007  -4.620   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.339   0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.339   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.673   3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.673   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.340   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.672   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.007   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.007  -1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.672  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.340  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.994  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.460  -1.835   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.363  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.903  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.673  -4.414   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.673  -1.745   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.007   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.007   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.672   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.340   3.080   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4                                                            
CONECT    6    7   12                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   24                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    4   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    2   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    1   17   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23                                                            
CONECT   23    7   22   24                                                  
CONECT   24   11   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0029833
HETATM    1  O1  UNL     1       7.251   0.167   1.411  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.664   0.591   0.400  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.278   1.635  -0.306  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.380   0.092  -0.120  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.267   1.093   0.010  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.066   0.248   0.237  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.725   0.414   0.106  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.776  -0.587   0.408  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.477  -0.287   0.235  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.785  -0.473   0.230  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.471   0.406   1.083  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.593   0.972   0.554  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.322   1.739   1.637  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.707   0.941   2.689  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.479  -0.163   0.022  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.462  -1.263   0.866  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.793  -0.585  -1.273  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.347   0.182  -2.284  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.311  -0.367  -1.200  1.00  0.00           C  
HETATM   20  O8  UNL     1      -1.858   0.807  -1.739  1.00  0.00           O  
HETATM   21  C13 UNL     1       1.239  -1.790   0.856  1.00  0.00           C  
HETATM   22  O9  UNL     1       0.452  -2.878   1.197  1.00  0.00           O  
HETATM   23  C14 UNL     1       2.620  -1.980   0.997  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.503  -0.974   0.690  1.00  0.00           C  
HETATM   25  N1  UNL     1       4.929  -0.979   0.759  1.00  0.00           N  
HETATM   26  H1  UNL     1       8.012   1.458  -0.995  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.445  -0.254  -1.171  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.400   1.765   0.898  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.175   1.707  -0.912  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.389   1.396  -0.258  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.156  -1.490   0.568  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.447   1.668  -0.280  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.231   2.211   1.186  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.679   2.580   1.956  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.561   1.292   3.052  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.510   0.154  -0.130  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.334  -1.517   1.222  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.048  -1.647  -1.492  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.005   1.111  -2.310  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.827  -1.203  -1.760  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.212   1.268  -1.153  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.518  -2.931   1.164  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.985  -2.945   1.356  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.577  -1.585   1.298  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   25   27
CONECT    5    6   28   29
CONECT    6    7    7   24
CONECT    7    8   30
CONECT    8    9   21   21
CONECT    9   10
CONECT   10   11   19   31
CONECT   11   12
CONECT   12   13   15   32
CONECT   13   14   33   34
CONECT   14   35
CONECT   15   16   17   36
CONECT   16   37
CONECT   17   18   19   38
CONECT   18   39
CONECT   19   20   40
CONECT   20   41
CONECT   21   22   23
CONECT   22   42
CONECT   23   24   24   43
CONECT   24   25
CONECT   25   44
END

HMDB0029833
     RDKit          3D
Cyclodopa glucoside
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.2513    0.1667    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    0.5910    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    1.6348   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    0.0921   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.0931    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    0.2476    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    0.4141    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763   -0.5868    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.2866    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -0.4727    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.4060    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.9722    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    1.7391    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    0.9414    2.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -0.1628    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -1.2631    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.5854   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472    0.1825   -2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -0.3669   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.8068   -1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -1.7897    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.8776    1.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.9799    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.9739    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -0.9785    0.7594 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121    1.4585   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.2536   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    1.7646    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.7069   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    1.3961   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.4900    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.6676   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    2.2113    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788    2.5795    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.2916    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099    0.1544   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -1.5174    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -1.6475   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.1115   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -1.2034   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    1.2680   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.9308    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -2.9454    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -1.5850    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25  4  1  0
 24  6  1  0
 19 10  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylate	HMDB

Chemical Formula

C₁₅H₁₉NO₉

Average Molecular Weight

357.3127

Monoisotopic Molecular Weight

357.105981211

IUPAC Name

6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid

Traditional Name

6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid

CAS Registry Number

71242-23-4

SMILES

OCC1OC(OC2=C(O)C=C3NC(CC3=C2)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23)

InChI Key

PXMFPPFHRQZIHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Indolyl carboxylic acid derivative
3-alkylindole
Indole
Indole or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029833)
Cytoplasm (HMDB: HMDB0029833)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029833)

Source

Endogenous

Endogenous (HMDB: HMDB0029833)

Plant

Plant (HMDB: HMDB0029833)

Exogenous

Food

Food (HMDB: HMDB0029833)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Exogenous (HMDB: HMDB0029833)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	159.5 - 162.5 °C	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	27.5 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-2.9	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	4.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.94 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.5 m³·mol⁻¹	ChemAxon
Polarizability	33.63 Å³	ChemAxon
Number of Rings	3	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]+	182.971	31661259
DarkChem	[M-H]-	179.455	31661259
DeepCCS	[M+H]+	179.609	30932474
DeepCCS	[M-H]-	177.251	30932474
DeepCCS	[M-2H]-	211.531	30932474
DeepCCS	[M+Na]+	186.84	30932474
AllCCS	[M+H]+	182.2	32859911
AllCCS	[M+H-H2O]+	179.3	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.5	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	178.4	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclodopa glucoside	OCC1OC(OC2=C(O)C=C3NC(CC3=C2)C(O)=O)C(O)C(O)C1O	4477.1	Standard polar	33892256
Cyclodopa glucoside	OCC1OC(OC2=C(O)C=C3NC(CC3=C2)C(O)=O)C(O)C(O)C1O	3489.9	Standard non polar	33892256
Cyclodopa glucoside	OCC1OC(OC2=C(O)C=C3NC(CC3=C2)C(O)=O)C(O)C(O)C1O	3483.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclodopa glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C(O)C1O	3419.4	Semi standard non polar	33892256
Cyclodopa glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)O)N2	3433.9	Semi standard non polar	33892256
Cyclodopa glucoside,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2N1	3363.7	Semi standard non polar	33892256
Cyclodopa glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)OC(CO)C(O)C1O	3384.6	Semi standard non polar	33892256
Cyclodopa glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C1O	3374.6	Semi standard non polar	33892256
Cyclodopa glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C1O	3383.4	Semi standard non polar	33892256
Cyclodopa glucoside,1TMS,isomer #7	C[Si](C)(C)N1C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2CC1C(=O)O	3418.5	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O)C3)C(O)C(O)C1O	3350.0	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O[Si](C)(C)C)C=C2N1	3322.1	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)O)N2[Si](C)(C)C	3369.9	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(O)C=C2N1	3270.1	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(O)C=C2N1	3277.6	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(O)C=C2N1	3269.4	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2N1[Si](C)(C)C	3277.9	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C)C1O	3294.9	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #17	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)OC(CO)C(O)C1O[Si](C)(C)C	3315.1	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #18	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)OC(CO)C(O)C1O	3359.0	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C1O[Si](C)(C)C	3299.7	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O	3287.0	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #20	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C1O	3337.4	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C1O	3357.0	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O	3329.4	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O	3319.3	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C	3330.0	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C(O)C1O	3339.6	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC(C(=O)O)N2	3336.3	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC(C(=O)O)N2	3335.2	Semi standard non polar	33892256
Cyclodopa glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC(C(=O)O)N2	3343.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O	3285.8	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3307.9	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3315.2	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O	3314.8	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3299.4	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O	3290.7	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C	3299.9	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(C(=O)O)N2	3300.5	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(C(=O)O)N2	3311.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(O[Si](C)(C)C)C=C2N1	3281.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC(C(=O)O)N2[Si](C)(C)C	3320.9	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O	3329.8	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)O)N2	3329.1	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #21	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(O[Si](C)(C)C)C=C2N1	3272.1	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC(C(=O)O)N2[Si](C)(C)C	3301.2	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #23	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1	3280.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC(C(=O)O)N2[Si](C)(C)C	3331.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C	3244.8	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(O)C=C2N1	3222.2	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(O)C=C2N1	3233.5	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(O)C=C2N1[Si](C)(C)C	3222.8	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #29	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O)C=C2N1	3250.1	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O	3316.0	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #30	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(O)C=C2N1[Si](C)(C)C	3216.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #31	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(O)C=C2N1[Si](C)(C)C	3220.9	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #32	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3299.1	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #33	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C1O	3304.1	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #34	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)OC(CO)C(O)C1O[Si](C)(C)C	3332.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C1O[Si](C)(C)C	3299.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C	3330.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C(O)C1O	3296.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O	3235.4	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O	3228.4	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C	3241.0	Semi standard non polar	33892256
Cyclodopa glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O	3206.5	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O	3230.3	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C	3247.1	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3197.7	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3228.2	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O	3153.8	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3189.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O	3141.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C	3144.9	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3308.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3268.2	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3284.7	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O	3201.5	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3255.2	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #21	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)O)N2	3282.4	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #22	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(O[Si](C)(C)C)C=C2N1	3201.9	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(C(=O)O)N2[Si](C)(C)C	3259.5	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1	3221.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(C(=O)O)N2[Si](C)(C)C	3272.8	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #26	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C	3172.9	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1	3221.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #28	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)O)N2[Si](C)(C)C	3285.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #29	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C	3161.1	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C	3223.1	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C	3169.5	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O)C=C2N1	3188.1	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(O)C=C2N1[Si](C)(C)C	3144.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(O)C=C2N1[Si](C)(C)C	3160.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #34	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O)C=C2N1[Si](C)(C)C	3169.2	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3280.7	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O	3147.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3289.9	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3310.4	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O	3261.5	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3278.2	Semi standard non polar	33892256
Cyclodopa glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O	3234.2	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3195.6	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3234.9	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3178.1	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3139.4	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3161.3	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3137.0	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3274.1	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1	3158.2	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(C(=O)O)N2[Si](C)(C)C	3247.3	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #18	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C	3112.1	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #19	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C	3130.9	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3219.6	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #20	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C	3123.3	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #21	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O)C=C2N1[Si](C)(C)C	3122.7	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O	3122.0	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3191.9	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O	3111.1	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C	3121.7	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3288.8	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3241.3	Semi standard non polar	33892256
Cyclodopa glucoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3256.8	Semi standard non polar	33892256
Cyclodopa glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3199.3	Semi standard non polar	33892256
Cyclodopa glucoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3135.4	Semi standard non polar	33892256
Cyclodopa glucoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3159.9	Semi standard non polar	33892256
Cyclodopa glucoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3144.4	Semi standard non polar	33892256
Cyclodopa glucoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3260.2	Semi standard non polar	33892256
Cyclodopa glucoside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3150.7	Semi standard non polar	33892256
Cyclodopa glucoside,6TMS,isomer #7	C[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2N1[Si](C)(C)C	3111.2	Semi standard non polar	33892256
Cyclodopa glucoside,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3164.3	Semi standard non polar	33892256
Cyclodopa glucoside,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3193.6	Standard non polar	33892256
Cyclodopa glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C(O)C1O	3677.5	Semi standard non polar	33892256
Cyclodopa glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)O)N2	3708.8	Semi standard non polar	33892256
Cyclodopa glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2N1	3659.6	Semi standard non polar	33892256
Cyclodopa glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)OC(CO)C(O)C1O	3687.3	Semi standard non polar	33892256
Cyclodopa glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C1O	3688.2	Semi standard non polar	33892256
Cyclodopa glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C1O	3691.3	Semi standard non polar	33892256
Cyclodopa glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2CC1C(=O)O	3722.0	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C3)C(O)C(O)C1O	3816.8	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1	3814.6	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O)CC(C(=O)O)N2[Si](C)(C)C(C)(C)C	3877.9	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(O)C=C2N1	3796.8	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O)C=C2N1	3787.3	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1	3790.5	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2N1[Si](C)(C)C(C)(C)C	3797.6	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C1O	3832.0	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3857.1	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)OC(CO)C(O)C1O	3870.2	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C1O[Si](C)(C)C(C)(C)C	3829.9	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O	3765.6	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C1O	3863.8	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O)C1O	3872.8	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3812.9	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3841.7	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3816.9	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O)C(O)C1O	3843.4	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(C(=O)O)N2	3846.4	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)O)N2	3856.2	Semi standard non polar	33892256
Cyclodopa glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N2	3837.0	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O	3912.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3978.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3990.5	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3963.0	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3974.0	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3970.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3961.7	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)O)N2	3948.9	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N2	3958.2	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1	3934.8	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(C(=O)O)N2[Si](C)(C)C(C)(C)C	3994.7	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3957.1	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N2	3979.1	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1	3932.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)O)N2[Si](C)(C)C(C)(C)C	3999.7	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2N1	3926.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N2[Si](C)(C)C(C)(C)C	3994.1	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	3939.7	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O)C=C2N1	3911.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1	3921.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(O)C=C2N1[Si](C)(C)C(C)(C)C	3904.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1	3931.4	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3968.3	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O)C=C2N1[Si](C)(C)C(C)(C)C	3914.0	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1[Si](C)(C)C(C)(C)C	3902.5	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3957.2	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C1O	3969.6	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3989.5	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O)C1O[Si](C)(C)C(C)(C)C	3970.0	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3957.5	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O)C(O)C1O	3973.0	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3901.0	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3910.9	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3910.2	Semi standard non polar	33892256
Cyclodopa glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O	3893.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4055.7	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4108.7	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4077.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4115.4	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4022.3	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4079.5	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4053.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4034.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)NC(C(=O)O)C3)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	4165.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4117.8	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4142.5	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4078.7	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4118.7	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC2=C(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)CC(C(=O)O)N2	4105.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1	4070.5	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC(C(=O)O)N2[Si](C)(C)C(C)(C)C	4118.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2N1	4068.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N2[Si](C)(C)C(C)(C)C	4122.1	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	4037.9	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2N1	4079.3	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N2[Si](C)(C)C(C)(C)C	4137.2	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	4066.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4064.4	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	4030.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1	4061.3	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(O)C=C2N1[Si](C)(C)C(C)(C)C	4040.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1[Si](C)(C)C(C)(C)C	4037.0	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(O)C=C2N1[Si](C)(C)C(C)(C)C	4048.2	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4100.9	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C3)C(O)C(O)C1O	4017.8	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4137.9	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4155.3	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4103.4	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4135.6	Semi standard non polar	33892256
Cyclodopa glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4123.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclodopa glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w2l-5935000000-152122229750e97cb3d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclodopa glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-001i-3842039000-0bf60dbd185cff1700c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclodopa glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclodopa glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 10V, Positive-QTOF	splash10-052b-0905000000-51181133758b9229844a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 20V, Positive-QTOF	splash10-0002-0900000000-7d4703342cabb35b9fc3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 40V, Positive-QTOF	splash10-006t-1900000000-a041740d18a7b6ccc8b2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 10V, Negative-QTOF	splash10-0a4l-1819000000-1ff9daad22edad910cf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 20V, Negative-QTOF	splash10-0006-1912000000-ea8f58b0dd79ac1dda1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 40V, Negative-QTOF	splash10-0007-3900000000-3e520f18aa69bcf36e13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 10V, Positive-QTOF	splash10-0a4i-0209000000-e0e0e6ece40f2c6f1030	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 20V, Positive-QTOF	splash10-054n-1935000000-dda7b9003b2757d08589	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 40V, Positive-QTOF	splash10-0f8a-3920000000-192e167bca0865b33fb0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 10V, Negative-QTOF	splash10-0a4i-0009000000-6ae89e9b9748b68985a6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 20V, Negative-QTOF	splash10-052f-1924000000-3c64c995008cf9929dcd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclodopa glucoside 40V, Negative-QTOF	splash10-002g-1900000000-7e35b7ba8be43e4a7135	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB001048

KNApSAcK ID

C00053126

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

74413859

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyclodopa glucoside (HMDB0029833)

MOL for HMDB0029833 (Cyclodopa glucoside)

3D MOL for HMDB0029833 (Cyclodopa glucoside)

3D SDF for HMDB0029833 (Cyclodopa glucoside)

3D-SDF for HMDB0029833 (Cyclodopa glucoside)

PDB for HMDB0029833 (Cyclodopa glucoside)

3D PDB for HMDB0029833 (Cyclodopa glucoside)

SMILES for HMDB0029833 (Cyclodopa glucoside)

INCHI for HMDB0029833 (Cyclodopa glucoside)

Structure for HMDB0029833 (Cyclodopa glucoside)

3D Structure for HMDB0029833 (Cyclodopa glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra