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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:50 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040825

Secondary Accession Numbers

HMDB40825

Metabolite Identification

Common Name

Tryptophol [xylosyl-(1->6)-glucoside]

Description

Tryptophol [xylosyl-(1->6)-glucoside] belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Tryptophol [xylosyl-(1->6)-glucoside] has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), arabica coffees (Coffea arabica), herbal tea, herbs and spices, and green tea. This could make tryptophol [xylosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tryptophol [xylosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 05061312092D          

 32 35  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -6.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -7.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -6.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -6.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -7.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -7.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -3.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -5.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -5.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -4.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 20  1  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0040825
     RDKit          3D
Tryptophol [xylosyl-(1->6)-glucoside]
 61 64  0  0  0  0  0  0  0  0999 V2000
   -6.5659    1.5952    1.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9965    0.2659    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.7028    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446   -1.4114    1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -0.8694    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.2217    0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.7872   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.1129   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -0.7263   -0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.2022   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.0295   -0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -1.4755    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -2.3671    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863   -1.7326   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -1.9286   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.1550   -1.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824   -0.4599   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    0.4450   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171    1.0285    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127    0.6898    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -0.2209    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.8147    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.1763   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    1.2137   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.7906   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    3.1796   -1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    1.3700   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    1.8317   -0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    0.0869   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -0.0631   -2.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555   -0.0575   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.8156   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    1.9793    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0617    0.2459    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528   -0.1502    2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306   -1.4286    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -1.7042   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.8125   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -1.8670    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -0.2602    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.1225    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.9999    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -0.5869    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924   -3.3643    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182   -2.6198    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -2.5770   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -1.1201   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.7019   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    1.7323    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245    1.1575    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -0.4838    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    1.7960    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    0.4151   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.4700   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    3.5585   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    1.9543    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.2344   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    1.1455   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793    0.6395   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -1.1023   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2205    1.4191   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 27  8  1  0
 22 14  1  0
 22 17  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
M  END

  Mrv0541 05061312092D          

 32 35  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -6.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -7.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -6.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -6.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -7.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -7.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -3.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -5.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -5.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -4.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 20  1  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 32 14  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040825

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OCC2OC(OCCC3=CNC4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO10/c23-13-8-30-20(18(27)15(13)24)31-9-14-16(25)17(26)19(28)21(32-14)29-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,13-28H,5-6,8-9H2

> <INCHI_KEY>
ONVGARFWQRCLML-UHFFFAOYSA-N

> <FORMULA>
C21H29NO10

> <MOLECULAR_WEIGHT>
455.4557

> <EXACT_MASS>
455.179146153

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.00444655558474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)ethoxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.3180171026666665

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462133509497932

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928296108179532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
174.08999999999997

> <JCHEM_REFRACTIVITY>
107.57949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)ethoxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040825
     RDKit          3D
Tryptophol [xylosyl-(1->6)-glucoside]
 61 64  0  0  0  0  0  0  0  0999 V2000
   -6.5659    1.5952    1.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9965    0.2659    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.7028    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446   -1.4114    1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -0.8694    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.2217    0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.7872   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.1129   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -0.7263   -0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.2022   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.0295   -0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -1.4755    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -2.3671    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863   -1.7326   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -1.9286   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.1550   -1.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824   -0.4599   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    0.4450   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171    1.0285    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127    0.6898    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -0.2209    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.8147    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.1763   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    1.2137   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.7906   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    3.1796   -1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    1.3700   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    1.8317   -0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    0.0869   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -0.0631   -2.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555   -0.0575   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.8156   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    1.9793    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0617    0.2459    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528   -0.1502    2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306   -1.4286    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -1.7042   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.8125   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -1.8670    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -0.2602    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.1225    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.9999    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -0.5869    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924   -3.3643    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182   -2.6198    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -2.5770   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -1.1201   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.7019   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    1.7323    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245    1.1575    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -0.4838    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    1.7960    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    0.4151   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.4700   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    3.5585   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    1.9543    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.2344   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    1.1455   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793    0.6395   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -1.1023   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2205    1.4191   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 27  8  1  0
 22 14  1  0
 22 17  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.886 -12.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.314  -7.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.916 -13.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.789  -6.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.423 -12.913   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.296  -5.910   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.772  -4.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.899 -11.448   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.741  -3.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.868 -10.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.235  -3.621   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       2.440 -14.698   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.453 -14.057   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.326  -7.055   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.278  -4.125   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.405 -11.128   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.217  -1.836   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.204  -2.477   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.362 -10.624   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.344  -8.839   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.759  -5.086   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   11                                                       
CONECT    4    2   12                                                       
CONECT    5    6   10                                                       
CONECT    6    5   29                                                       
CONECT    7   10   22                                                       
CONECT    8   13   30                                                       
CONECT    9   14   31                                                       
CONECT   10    5    7   11                                                  
CONECT   11    3   10   12                                                  
CONECT   12    4   11   22                                                  
CONECT   13    8   15   23                                                  
CONECT   14    9   16   32                                                  
CONECT   15   13   18   24                                                  
CONECT   16   14   17   25                                                  
CONECT   17   16   19   26                                                  
CONECT   18   15   20   27                                                  
CONECT   19   17   21   28                                                  
CONECT   20   18   30   31                                                  
CONECT   21   19   29   32                                                  
CONECT   22    7   12                                                       
CONECT   23   13                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29    6   21                                                       
CONECT   30    8   20                                                       
CONECT   31    9   20                                                       
CONECT   32   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0040825
HETATM    1  O1  UNL     1      -6.566   1.595   1.311  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.996   0.266   1.163  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.125  -0.703   1.897  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.245  -1.411   1.179  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.657  -0.869   0.083  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.451  -0.222   0.346  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.383  -0.787  -0.306  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.081  -0.113  -0.032  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.016  -0.726  -0.733  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.149  -0.202  -0.225  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.249  -1.029  -0.380  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.773  -1.476   0.819  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.962  -2.367   0.652  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.086  -1.733  -0.040  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.474  -1.929  -1.349  1.00  0.00           C  
HETATM   16  N1  UNL     1       6.547  -1.155  -1.585  1.00  0.00           N  
HETATM   17  C11 UNL     1       6.882  -0.460  -0.491  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.885   0.445  -0.238  1.00  0.00           C  
HETATM   19  C13 UNL     1       8.017   1.029   0.995  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.113   0.690   2.000  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.114  -0.221   1.724  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.974  -0.815   0.483  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.372   1.176  -0.745  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.234   1.214  -1.839  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.077   1.791  -1.159  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.098   3.180  -1.185  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.099   1.370  -0.281  1.00  0.00           C  
HETATM   28  O8  UNL     1      -2.247   1.832  -0.883  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.502   0.087  -0.706  1.00  0.00           C  
HETATM   30  O9  UNL     1      -5.267  -0.063  -2.056  1.00  0.00           O  
HETATM   31  C21 UNL     1      -6.955  -0.058  -0.333  1.00  0.00           C  
HETATM   32  O10 UNL     1      -7.717   0.816  -1.076  1.00  0.00           O  
HETATM   33  H1  UNL     1      -6.795   1.979   2.180  1.00  0.00           H  
HETATM   34  H2  UNL     1      -8.062   0.246   1.460  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.653  -0.150   2.748  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.831  -1.429   2.403  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.404  -1.704  -0.608  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.577  -0.812  -1.395  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.365  -1.867   0.021  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.835  -0.260   1.047  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.989  -0.123   0.890  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.026  -2.000   1.443  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.101  -0.587   1.397  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.692  -3.364   0.213  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.318  -2.620   1.693  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.010  -2.577  -2.053  1.00  0.00           H  
HETATM   47  H15 UNL     1       7.035  -1.120  -2.512  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.578   0.702  -1.018  1.00  0.00           H  
HETATM   49  H17 UNL     1       8.822   1.732   1.144  1.00  0.00           H  
HETATM   50  H18 UNL     1       7.225   1.158   2.973  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.421  -0.484   2.488  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.832   1.796   0.063  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.057   0.415  -2.378  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.219   1.470  -2.199  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.248   3.559  -2.016  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.972   1.954   0.670  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.487   1.234  -1.635  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.211   1.146  -0.449  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.679   0.639  -2.615  1.00  0.00           H  
HETATM   60  H28 UNL     1      -7.248  -1.102  -0.486  1.00  0.00           H  
HETATM   61  H29 UNL     1      -8.220   1.419  -0.477  1.00  0.00           H  
CONECT    1    2   33
CONECT    2    3   31   34
CONECT    3    4   35   36
CONECT    4    5
CONECT    5    6   29   37
CONECT    6    7
CONECT    7    8   38   39
CONECT    8    9   27   40
CONECT    9   10
CONECT   10   11   23   41
CONECT   11   12
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   15   22
CONECT   15   16   46
CONECT   16   17   47
CONECT   17   18   18   22
CONECT   18   19   48
CONECT   19   20   20   49
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   23   24   25   52
CONECT   24   53
CONECT   25   26   27   54
CONECT   26   55
CONECT   27   28   56
CONECT   28   57
CONECT   29   30   31   58
CONECT   30   59
CONECT   31   32   60
CONECT   32   61
END

HMDB0040825
     RDKit          3D
Tryptophol [xylosyl-(1->6)-glucoside]
 61 64  0  0  0  0  0  0  0  0999 V2000
   -6.5659    1.5952    1.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9965    0.2659    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.7028    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446   -1.4114    1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -0.8694    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.2217    0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.7872   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.1129   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -0.7263   -0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.2022   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.0295   -0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -1.4755    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -2.3671    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863   -1.7326   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -1.9286   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.1550   -1.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824   -0.4599   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    0.4450   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171    1.0285    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1127    0.6898    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -0.2209    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.8147    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.1763   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    1.2137   -1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.7906   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    3.1796   -1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    1.3700   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    1.8317   -0.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    0.0869   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -0.0631   -2.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555   -0.0575   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.8156   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    1.9793    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0617    0.2459    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528   -0.1502    2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306   -1.4286    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -1.7042   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.8125   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -1.8670    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -0.2602    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.1225    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.9999    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -0.5869    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924   -3.3643    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182   -2.6198    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -2.5770   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -1.1201   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.7019   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    1.7323    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245    1.1575    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -0.4838    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    1.7960    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    0.4151   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.4700   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    3.5585   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    1.9543    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    1.2344   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    1.1455   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793    0.6395   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476   -1.1023   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2205    1.4191   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 27  8  1  0
 22 14  1  0
 22 17  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(3'-Benzloxy-4-methoxy)benzylbarbituric acid	HMDB

Chemical Formula

C₂₁H₂₉NO₁₀

Average Molecular Weight

455.4557

Monoisotopic Molecular Weight

455.179146153

IUPAC Name

2-[2-(1H-indol-3-yl)ethoxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-[2-(1H-indol-3-yl)ethoxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

149817-65-2

SMILES

OC1COC(OCC2OC(OCCC3=CNC4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C21H29NO10/c23-13-8-30-20(18(27)15(13)24)31-9-14-16(25)17(26)19(28)21(32-14)29-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,13-28H,5-6,8-9H2

InChI Key

ONVGARFWQRCLML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
3-alkylindole
Indole
Indole or derivatives
Oxane
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary alcohol
Organoheterocyclic compound
Polyol
Azacycle
Oxacycle
Acetal
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040825)
Cytoplasm (HMDB: HMDB0040825)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040825)

Source

Exogenous

Exogenous (HMDB: HMDB0040825)

Food

Food (HMDB: HMDB0040825)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040825)
Coffea (HMDB: HMDB0040825)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040825)

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	5.09 g/L	ALOGPS
logP	-0.79	ALOGPS
logP	-1.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	174.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.58 m³·mol⁻¹	ChemAxon
Polarizability	46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.914	31661259
DarkChem	[M-H]-	195.55	31661259
DeepCCS	[M-2H]-	232.668	30932474
DeepCCS	[M+Na]+	208.221	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	204.6	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	198.1	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	199.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptophol [xylosyl-(1->6)-glucoside]	OC1COC(OCC2OC(OCCC3=CNC4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O	4195.3	Standard polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside]	OC1COC(OCC2OC(OCCC3=CNC4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O	3806.4	Standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside]	OC1COC(OCC2OC(OCCC3=CNC4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O	4170.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tryptophol [xylosyl-(1->6)-glucoside],1TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O	4217.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TMS,isomer #2	C[Si](C)(C)OC1C(OCCC2=C[NH]C3=CC=CC=C23)OC(COC2OCC(O)C(O)C2O)C(O)C1O	4200.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C1O	4182.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TMS,isomer #4	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O)C1O	4206.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TMS,isomer #5	C[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)OCC(O)C1O	4200.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C1O	4178.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TMS,isomer #7	C[Si](C)(C)N1C=C(CCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C2=CC=CC=C21	4196.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	4102.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #10	C[Si](C)(C)OC1C(OCCC2=C[NH]C3=CC=CC=C23)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4098.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #11	C[Si](C)(C)OC1C(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)OC(COC2OCC(O)C(O)C2O)C(O)C1O	4135.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #12	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O)C1O[Si](C)(C)C	4093.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #13	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C1O	4022.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #14	C[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O	4064.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C1O	4106.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #16	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C1O	4069.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #17	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O)C1O	4102.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #18	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(O)C1O	4143.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #19	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C1O[Si](C)(C)C	4070.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4061.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #20	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)OCC(O)C1O	4126.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #21	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C1O	4094.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4104.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	4096.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4087.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O	4149.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #7	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C1O	4067.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #8	C[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)OCC(O)C1O	4099.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TMS,isomer #9	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O[Si](C)(C)C)C1O	4110.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3995.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4003.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #11	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3985.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #12	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	4065.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #13	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4042.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #14	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	4046.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #15	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4030.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #16	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	3949.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #17	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	3970.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #18	C[Si](C)(C)OC1C(OCCC2=C[NH]C3=CC=CC=C23)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3977.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #19	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C1O	4004.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	4021.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #20	C[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3995.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #21	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O[Si](C)(C)C)C1O	4012.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #22	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)OCC(O)C1O	4047.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #23	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4074.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #24	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(O[Si](C)(C)C)C1O	4069.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #25	C[Si](C)(C)OC1C(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	4059.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #26	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3936.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #27	C[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3983.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #28	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(O)C1O[Si](C)(C)C	4047.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #29	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=C[NH]C3=CC=CC=C23)C1O	3924.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3996.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #30	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C1O	3954.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #31	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O	4000.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #32	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O)C1O	3982.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #33	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C1O	4008.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #34	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(O)C1O	4051.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #35	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C1O[Si](C)(C)C	4023.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	3981.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	4058.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3982.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3946.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3928.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	4007.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4009.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	3956.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #11	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3916.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #12	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3893.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #13	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3967.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #14	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3921.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #15	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3932.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #16	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3910.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #17	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3986.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #18	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3987.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #19	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3959.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3929.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #20	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4020.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #21	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3942.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #22	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	3899.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #23	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	3932.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #24	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O[Si](C)(C)C)C1O	3923.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #25	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	3952.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #26	C[Si](C)(C)OC1C(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3955.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #27	C[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	4001.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #28	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3975.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #29	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(O[Si](C)(C)C)C1O	3996.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3905.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #30	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4057.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #31	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3883.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #32	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3917.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #33	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3958.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #34	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C1O	3909.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #35	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(O)C1O	3958.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3985.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3957.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3930.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	4013.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3978.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],4TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3985.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3948.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3979.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #11	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3905.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #12	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3924.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #13	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3893.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #14	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3931.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #15	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3986.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #16	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3925.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #17	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3942.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #18	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	3910.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #19	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OCCC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(O[Si](C)(C)C)C1O	3937.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3918.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #20	C[Si](C)(C)OC1C(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3987.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #21	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3893.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4002.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3914.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3939.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3909.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3940.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3973.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],5TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3941.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],6TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3932.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],6TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3968.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],6TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3935.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],6TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3934.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],6TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3955.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],6TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3920.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],6TMS,isomer #7	C[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3950.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O	4472.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OCCC2=C[NH]C3=CC=CC=C23)OC(COC2OCC(O)C(O)C2O)C(O)C1O	4465.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C1O	4438.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O)C1O	4469.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)OCC(O)C1O	4462.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C1O	4438.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C=C(CCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C2=CC=CC=C21	4460.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	4594.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OCCC2=C[NH]C3=CC=CC=C23)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4595.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)OC(COC2OCC(O)C(O)C2O)C(O)C1O	4594.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O)C1O[Si](C)(C)C(C)(C)C	4585.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4491.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	4551.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C1O	4548.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4543.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O)C1O	4590.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(O)C1O	4598.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4572.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4548.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)OCC(O)C1O	4581.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C1O	4539.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4598.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4584.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4580.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O	4594.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	4546.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OCC(O)C1O	4587.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O[Si](C)(C)C(C)(C)C)C1O	4595.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4670.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4677.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4655.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4694.6	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4721.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4673.1	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4655.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4607.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4632.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(OCCC2=C[NH]C3=CC=CC=C23)OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4633.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	4606.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4704.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	4655.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O[Si](C)(C)C(C)(C)C)C1O	4679.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OCC(O)C1O	4657.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4744.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(O[Si](C)(C)C(C)(C)C)C1O	4699.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4681.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	4594.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	4639.8	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(O)C1O[Si](C)(C)C(C)(C)C	4666.3	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OCCC2=C[NH]C3=CC=CC=C23)C1O	4588.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4670.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4568.9	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	4609.4	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OCCC2=C[NH]C3=CC=CC=C23)C(O)C1O	4636.2	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4623.0	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OCCC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(O)C1O	4669.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	4636.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4650.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	4683.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4655.7	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4621.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=C[NH]C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4607.5	Semi standard non polar	33892256
Tryptophol [xylosyl-(1->6)-glucoside],3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OCCC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4638.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-3895700000-b5d8f36562bd15e98a9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-3770059000-cb30784ca52beae301df	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tryptophol [xylosyl-(1->6)-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 - Tryptophol [xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0a4r-0512900000-2f9fe72b7c001206b05d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-01ox-0902100000-e4874e4c859cf5ad6c1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-01oy-2901000000-5b50e03085e41a27a163	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0w30-2933800000-7f54eb9527447cf71b89	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-001j-1921100000-6b7aaeffe737bb32eaa2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0006-9720000000-150a2849493f083a7bf7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-052f-0902500000-08b2fb1b5aec64393930	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-052f-0937200000-661cdb17b12f119f72c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-00kf-1900000000-64584d9f2345f8a6858b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0w29-0208900000-1a9be41ca97e8cf13100	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-074l-3009100000-e61d81ca10cdcb5e73e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tryptophol [xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0006-5901000000-4d1b96c280832668a298	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020642

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

131752948

PDB ID

Not Available

ChEBI ID

168212

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 Tryptophol [xylosyl-(1->6)-glucoside] (HMDB0040825)

MOL for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

3D MOL for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

3D SDF for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

3D-SDF for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

PDB for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

3D PDB for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

SMILES for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

INCHI for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

Structure for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

3D Structure for HMDB0040825 (Tryptophol [xylosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra