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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:34:21 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034674

Secondary Accession Numbers

HMDB34674

Metabolite Identification

Common Name

(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside

Description

(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review very few articles have been published on (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside.

Structure

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

  Mrv0541 02241211062D          

 27 29  0  0  0  0            999 V2000
   -1.8337    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    2.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    3.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    2.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -2.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -3.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -2.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0034674
     RDKit          3D
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside
 46 48  0  0  0  0  0  0  0  0999 V2000
   -6.7039    0.7989   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802   -0.2283   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512   -1.3670   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.2460   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.1386   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    1.4858   -1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.1185    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525    2.5020    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    2.6430    1.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    2.0296    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    2.2257    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    1.5228    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.6227   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.1075   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -0.1394   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -1.4088    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.2907    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -2.4030    1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -2.2820    2.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565   -1.2684   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -2.3829   -1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    0.0018   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.1524   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.2629   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.3115   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.4549   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    1.1445    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721   -1.9139   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -0.9994   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.4842    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    1.1160   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    3.3745    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    2.9347    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.6879    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.5616    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -0.3077    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -3.3746    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -2.3383    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -1.4060    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -1.2571   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -2.9193   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    0.8418   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.7329   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    1.3747   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -1.2687   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.2534   -1.2565 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
 27  5  1  0
 27 10  1  0
 24 15  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

  Mrv0541 02241211062D          

 27 29  0  0  0  0            999 V2000
   -1.8337    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    2.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    3.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    2.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -1.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -2.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -3.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -2.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034674

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(NC(=O)C3(O)CC(O)=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO10/c18-5-9-11(21)12(22)13(23)14(27-9)26-6-1-2-8-7(3-6)16(25,4-10(19)20)15(24)17-8/h1-3,9,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20)

> <INCHI_KEY>
KZKDOIBDOJKQAC-UHFFFAOYSA-N

> <FORMULA>
C16H19NO10

> <MOLECULAR_WEIGHT>
385.3228

> <EXACT_MASS>
385.100895833

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46892909361182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-2.4237877126666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.605282242794859

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3717034452390227

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343690392

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
85.7971

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034674
     RDKit          3D
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside
 46 48  0  0  0  0  0  0  0  0999 V2000
   -6.7039    0.7989   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802   -0.2283   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512   -1.3670   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.2460   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.1386   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    1.4858   -1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.1185    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525    2.5020    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    2.6430    1.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    2.0296    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    2.2257    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    1.5228    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.6227   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.1075   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -0.1394   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -1.4088    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.2907    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -2.4030    1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -2.2820    2.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565   -1.2684   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -2.3829   -1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    0.0018   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.1524   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.2629   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.3115   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.4549   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    1.1445    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721   -1.9139   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -0.9994   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.4842    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    1.1160   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    3.3745    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    2.9347    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.6879    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.5616    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -0.3077    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -3.3746    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -2.3383    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -1.4060    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -1.2571   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -2.9193   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    0.8418   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.7329   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    1.3747   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -1.2687   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.2534   -1.2565 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
 27  5  1  0
 27 10  1  0
 24 15  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  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  C   UNK     0      -3.423   0.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.866  -0.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.777   1.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.087   2.573   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.488   3.039   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.735   1.951   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.557  -1.629   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.933   5.063   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   3.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.245   2.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.646   3.194   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.735   1.951   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.423   4.595   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.777   6.619   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.087   5.063   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.488   4.595   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.557  -2.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.635  -3.502   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.635  -4.749   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.557  -5.372   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.480  -4.749   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.480  -3.502   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.601  -5.372   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.681  -4.749   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.557  -6.619   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.716  -5.372   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.716  -2.880   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   16                                                  
CONECT    6    1    5                                                       
CONECT    7    2   17                                                       
CONECT    8    9                                                            
CONECT    9    4    8   10   15                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   15                                                            
CONECT   15    9   14   16                                                  
CONECT   16    5   15                                                       
CONECT   17    7   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   17   21                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0034674
HETATM    1  O1  UNL     1      -6.704   0.799  -0.885  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.180  -0.228  -0.421  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.951  -1.367  -0.284  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.770  -0.246  -0.024  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.184   1.139  -0.202  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.336   1.486  -1.560  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.744   2.119   0.722  1.00  0.00           C  
HETATM    8  O4  UNL     1      -5.952   2.502   0.883  1.00  0.00           O  
HETATM    9  N1  UNL     1      -3.677   2.643   1.494  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.462   2.030   1.079  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.150   2.226   1.541  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.108   1.523   0.990  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.353   0.623  -0.021  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.641  -0.108  -0.612  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.996  -0.139  -0.388  1.00  0.00           C  
HETATM   16  O6  UNL     1       2.324  -1.409   0.091  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.618  -1.291   0.616  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.858  -2.403   1.585  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.895  -2.282   2.599  1.00  0.00           O  
HETATM   20  C12 UNL     1       4.556  -1.268  -0.552  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.360  -2.383  -1.361  1.00  0.00           O  
HETATM   22  C13 UNL     1       4.276   0.002  -1.322  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.907  -0.152  -2.573  1.00  0.00           O  
HETATM   24  C14 UNL     1       2.833   0.263  -1.576  1.00  0.00           C  
HETATM   25  O10 UNL     1       2.442  -0.311  -2.758  1.00  0.00           O  
HETATM   26  C15 UNL     1      -1.649   0.455  -0.450  1.00  0.00           C  
HETATM   27  C16 UNL     1      -2.729   1.144   0.080  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.172  -1.914  -1.110  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.183  -0.999  -0.567  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.749  -0.484   1.078  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.553   1.116  -2.035  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.765   3.374   2.257  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.973   2.935   2.336  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.925   1.688   1.365  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.268   0.562   0.423  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.716  -0.308   1.132  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.720  -3.375   1.107  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.886  -2.338   1.994  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.981  -1.406   3.080  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.605  -1.257  -0.236  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.617  -2.919  -0.985  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.799   0.842  -0.813  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.715  -0.733  -2.477  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.707   1.375  -1.681  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.602  -1.269  -2.814  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.903  -0.253  -1.257  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6    7   27
CONECT    6   31
CONECT    7    8    8    9
CONECT    9   10   32
CONECT   10   11   11   27
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   26
CONECT   14   15
CONECT   15   16   24   35
CONECT   16   17
CONECT   17   18   20   36
CONECT   18   19   37   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   24   42
CONECT   23   43
CONECT   24   25   44
CONECT   25   45
CONECT   26   27   27   46
END

HMDB0034674
     RDKit          3D
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside
 46 48  0  0  0  0  0  0  0  0999 V2000
   -6.7039    0.7989   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802   -0.2283   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512   -1.3670   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.2460   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.1386   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    1.4858   -1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.1185    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525    2.5020    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    2.6430    1.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    2.0296    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    2.2257    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    1.5228    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.6227   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.1075   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -0.1394   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -1.4088    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.2907    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -2.4030    1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -2.2820    2.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565   -1.2684   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -2.3829   -1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    0.0018   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.1524   -2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.2629   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.3115   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.4549   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    1.1445    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721   -1.9139   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -0.9994   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.4842    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    1.1160   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    3.3745    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    2.9347    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.6879    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.5616    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -0.3077    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -3.3746    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -2.3383    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -1.4060    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -1.2571   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -2.9193   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    0.8418   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.7329   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    1.3747   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -1.2687   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -0.2534   -1.2565 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
 27  5  1  0
 27 10  1  0
 24 15  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetate 5-glucoside	Generator
2-(2,3-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl)acetate	Generator
(R)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetate 5-glucoside	Generator

Chemical Formula

C₁₆H₁₉NO₁₀

Average Molecular Weight

385.3228

Monoisotopic Molecular Weight

385.100895833

IUPAC Name

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

Traditional Name

(3-hydroxy-2-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetic acid

CAS Registry Number

218604-37-6

SMILES

OCC1OC(OC2=CC3=C(NC(=O)C3(O)CC(O)=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H19NO10/c18-5-9-11(21)12(22)13(23)14(27-9)26-6-1-2-8-7(3-6)16(25,4-10(19)20)15(24)17-8/h1-3,9,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20)

InChI Key

KZKDOIBDOJKQAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034674)
Cytoplasm (HMDB: HMDB0034674)

Source

Exogenous

Exogenous (HMDB: HMDB0034674)

Food

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

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	32 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.8 m³·mol⁻¹	ChemAxon
Polarizability	35.47 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]+	190.443	31661259
DarkChem	[M-H]-	184.404	31661259
DeepCCS	[M+H]+	186.529	30932474
DeepCCS	[M-H]-	184.121	30932474
DeepCCS	[M-2H]-	218.463	30932474
DeepCCS	[M+Na]+	193.87	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	183.6	32859911
AllCCS	[M+HCOO]-	183.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside	OCC1OC(OC2=CC3=C(NC(=O)C3(O)CC(O)=O)C=C2)C(O)C(O)C1O	5010.6	Standard polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside	OCC1OC(OC2=CC3=C(NC(=O)C3(O)CC(O)=O)C=C2)C(O)C(O)C1O	3316.4	Standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside	OCC1OC(OC2=CC3=C(NC(=O)C3(O)CC(O)=O)C=C2)C(O)C(O)C1O	3670.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C(O)C1O	3489.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1(CC(=O)O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3522.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3489.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)OC(CO)C(O)C1O	3464.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C1O	3449.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C1O	3466.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TMS,isomer #7	C[Si](C)(C)N1C(=O)C(O)(CC(=O)O)C2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C21	3489.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	3461.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)OC(CO)C(O)C1O	3466.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1(CC(=O)O)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3424.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #12	C[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C21	3406.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #13	C[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C21	3383.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #14	C[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C21	3410.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #15	C[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3367.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C)C1O	3418.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1C(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)OC(CO)C(O)C1O[Si](C)(C)C	3426.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #18	C[Si](C)(C)OC1C(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)OC(CO)C(O)C1O	3433.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C1O[Si](C)(C)C	3410.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	3419.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #20	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C1O	3419.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O)C1O	3433.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C)C(O)C1O	3458.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C(O[Si](C)(C)C)C1O	3423.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C(O)C1O[Si](C)(C)C	3447.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O)C(O)C1O	3419.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #7	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3442.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O)C1O	3456.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C1O	3427.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C3=C2)C(O)C(O)C1O	3340.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3433.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3456.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3382.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3421.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3352.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3367.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #16	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C21	3359.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #17	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C21	3351.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #18	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C21	3364.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #19	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3284.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	3465.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C1O	3444.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O)C1O[Si](C)(C)C	3422.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C1O	3370.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #23	C[Si](C)(C)OC1C(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)OC(CO)C(O)C1O[Si](C)(C)C	3442.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C1O	3340.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #25	C[Si](C)(C)OC1C(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)OC(CO)C(O)C1O	3370.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #26	C[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C21	3327.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #27	C[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C21	3348.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #28	C[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C21	3288.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #29	C[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3340.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	3411.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #30	C[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C21	3283.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #31	C[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C21	3291.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3432.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #33	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3382.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1C(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3387.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3364.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	3447.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O)C1O	3333.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	3352.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	3316.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	3335.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O)C1O	3266.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O	3293.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3297.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3300.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3341.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3229.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3292.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3222.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3224.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3443.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3339.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3369.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O	3275.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3327.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #21	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C21	3284.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #22	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C21	3299.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #23	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C21	3231.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #24	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3295.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #25	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C21	3229.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #26	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C21	3230.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #27	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3386.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3319.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #29	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3308.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C	3277.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #30	C[Si](C)(C)OC1C(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3328.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #31	C[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3292.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #32	C[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C21	3235.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #33	C[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C21	3242.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #34	C[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3252.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3345.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O)C1O	3187.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3388.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3427.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3315.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3373.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3279.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3251.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3270.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3285.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3217.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3254.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3226.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3355.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #16	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3218.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #17	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C21	3204.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #18	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C21	3210.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #19	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3206.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3295.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3282.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #21	C[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3220.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3182.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3245.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3202.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3186.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3374.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3272.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3310.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3224.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3223.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3242.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3221.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3288.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3243.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,6TMS,isomer #7	C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3187.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3226.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3244.0	Standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C(O)C1O	3735.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(CC(=O)O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3754.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3758.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)OC(CO)C(O)C1O	3737.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C1O	3740.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C1O	3740.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)C(O)(CC(=O)O)C2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C21	3779.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O	3875.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)OC(CO)C(O)C1O	3907.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3915.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C21	3873.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C21	3869.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C21	3868.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3896.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3881.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3894.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	3902.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3868.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O	3854.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C1O	3897.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C1O	3902.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3888.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3876.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3875.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3872.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	3899.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C1O	3905.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C1O	3898.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O	3991.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4037.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4047.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4009.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4030.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4013.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4002.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C21	4009.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C21	4012.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C21	3999.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C21	4024.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4026.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4027.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4025.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C1O	4047.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4038.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C1O	4044.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4046.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C21	3987.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C21	3987.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C21	4000.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C21	3996.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4024.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C21	4006.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C21	3993.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4015.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4017.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4029.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4017.0	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4016.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4014.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3981.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3989.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3975.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3979.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4132.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4148.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4152.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4168.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4093.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4152.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4129.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4104.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(O)(CC(=O)O)C3=C2)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	4212.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[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	4159.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[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	4182.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4155.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[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	4155.5	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C21	4141.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C21	4137.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C21	4127.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C21	4145.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C21	4145.4	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C21	4116.7	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4154.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4164.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4165.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4134.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4180.3	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)NC2=CC=C(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=C21	4124.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C21	4123.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C21	4119.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C21	4133.6	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=C2)C(O)(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4157.2	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4102.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4189.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4203.8	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4147.1	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3NC(=O)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4180.9	Semi standard non polar	33892256
(S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=C2)C(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4167.4	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 - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0j4i-4839000000-734395d88a5593f6e6c0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-2412059000-e11b7a25c7374b0de7bc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-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 - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 10V, Positive-QTOF	splash10-0609-0259000000-5e9862c586636d210c52	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 20V, Positive-QTOF	splash10-03di-0952000000-c30782144ceadf72d778	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 40V, Positive-QTOF	splash10-0ab9-3970000000-b931397c6ed5704259e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 10V, Negative-QTOF	splash10-00ec-1249000000-59a364b69d131535ed10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 20V, Negative-QTOF	splash10-0229-3965000000-9cab826f5af4085ebaeb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 40V, Negative-QTOF	splash10-01zc-3930000000-e4e1dc9d07ccd3b57627	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 10V, Positive-QTOF	splash10-00kr-0019000000-1acaea004741a6dc22e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 20V, Positive-QTOF	splash10-01dj-0059000000-08a263cc4154a3b05fcb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 40V, Positive-QTOF	splash10-0c14-9753000000-56d09a35247e27619b10	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 10V, Negative-QTOF	splash10-001i-0109000000-f8db70b90781bad9084b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 20V, Negative-QTOF	splash10-00di-2229000000-22a0467e633d1d577735	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside 40V, Negative-QTOF	splash10-054o-9561000000-e285f692e5c63ee397ae	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB013200

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

131751604

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 (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside (HMDB0034674)

MOL for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

3D MOL for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

3D SDF for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

3D-SDF for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

PDB for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

3D PDB for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

SMILES for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

INCHI for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

Structure for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

3D Structure for HMDB0034674 ((S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra