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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:57:08 UTC

Update Date

2022-03-07 02:54:00 UTC

HMDB ID

HMDB0034157

Secondary Accession Numbers

HMDB34157

Metabolite Identification

Common Name

2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside]

Description

2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] has been detected, but not quantified in, several different foods, such as green tea, herbal tea, alcoholic beverages, teas (Camellia sinensis), and black tea. This could make 2-hydroxybenzaldehyde O-[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 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 05061307372D          

 29 31  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  2  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26  6  1  0  0  0  0
 26 17  1  0  0  0  0
 27  7  1  0  0  0  0
 27 17  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 18  1  0  0  0  0
M  END

HMDB0034157
     RDKit          3D
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside]
 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.2333    3.3819   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    2.3578   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    2.1150   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    2.9901    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    2.7905    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    1.6938    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    0.8089    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    0.9731    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.1384   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -0.6640   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -0.8600    0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -1.3995   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.4381   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.1780   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.2639    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    0.1627    1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.4916    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    1.7690    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    1.7529    2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.7490    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -0.4322    0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.4826   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2882   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -2.8578   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -3.5274   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -2.7923   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -4.0376   -2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -2.0717   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -2.7117    0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    1.6813   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    3.8595   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    3.5113    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    1.5639    3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -0.0751    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -0.3116   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -0.8730   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.8358   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -2.1470    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.3286    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.7527    2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    2.1738    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    2.7820    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072    2.0005    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982    1.1908   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373   -0.7781    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.4633   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.2094   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -3.3196   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -3.6800   -2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -2.1775   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -4.2395   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -2.0273   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -2.3341    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 28 10  1  0
 22 15  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
M  END

  Mrv0541 05061307372D          

 29 31  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  2  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26  6  1  0  0  0  0
 26 17  1  0  0  0  0
 27  7  1  0  0  0  0
 27 17  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034157

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O11/c19-5-8-3-1-2-4-10(8)28-18-16(25)14(23)13(22)11(29-18)7-27-17-15(24)12(21)9(20)6-26-17/h1-5,9,11-18,20-25H,6-7H2

> <INCHI_KEY>
DSDFXGQRZAFFQA-UHFFFAOYSA-N

> <FORMULA>
C18H24O11

> <MOLECULAR_WEIGHT>
416.3766

> <EXACT_MASS>
416.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93877723731151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzaldehyde

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.0263859579999988

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.457134412075707

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922600618803433

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
93.21809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034157
     RDKit          3D
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside]
 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.2333    3.3819   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    2.3578   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    2.1150   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    2.9901    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    2.7905    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    1.6938    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    0.8089    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    0.9731    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.1384   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -0.6640   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -0.8600    0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -1.3995   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.4381   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.1780   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.2639    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    0.1627    1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.4916    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    1.7690    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    1.7529    2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.7490    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -0.4322    0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.4826   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2882   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -2.8578   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -3.5274   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -2.7923   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -4.0376   -2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -2.0717   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -2.7117    0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    1.6813   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    3.8595   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    3.5113    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    1.5639    3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -0.0751    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -0.3116   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -0.8730   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.8358   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -2.1470    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.3286    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.7527    2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    2.1738    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    2.7820    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072    2.0005    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982    1.1908   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373   -0.7781    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.4633   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.2094   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -3.3196   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -3.6800   -2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -2.1775   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -4.2395   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -2.0273   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -2.3341    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 28 10  1  0
 22 15  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  20.020   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2   10                                                       
CONECT    5    8   19                                                       
CONECT    6    9   26                                                       
CONECT    7   11   27                                                       
CONECT    8    3    5   10                                                  
CONECT    9    6   12   20                                                  
CONECT   10    4    8   28                                                  
CONECT   11    7   13   29                                                  
CONECT   12    9   15   21                                                  
CONECT   13   11   14   22                                                  
CONECT   14   13   16   23                                                  
CONECT   15   12   17   24                                                  
CONECT   16   14   18   25                                                  
CONECT   17   15   26   27                                                  
CONECT   18   16   28   29                                                  
CONECT   19    5                                                            
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26    6   17                                                       
CONECT   27    7   17                                                       
CONECT   28   10   18                                                       
CONECT   29   11   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0034157
HETATM    1  O1  UNL     1      -4.233   3.382  -2.154  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.815   2.358  -1.531  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.307   2.115  -0.181  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.202   2.990   0.379  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.683   2.790   1.646  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.252   1.694   2.347  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.364   0.809   1.815  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.839   0.973   0.511  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.992   0.138  -0.010  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.150  -0.664  -0.568  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.921  -0.860   0.115  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.040  -1.400  -0.804  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.378  -1.438  -0.309  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.867  -0.178  -0.006  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.165  -0.264   0.442  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.243   0.163   1.765  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.609   1.492   1.876  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.010   1.769   1.424  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.930   1.753   2.465  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.384   0.749   0.373  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.824  -0.432   0.950  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.138   0.483  -0.448  1.00  0.00           C  
HETATM   23  O8  UNL     1       4.515  -0.288  -1.543  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.467  -2.858  -1.013  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.469  -3.527  -1.793  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.823  -2.792  -1.699  1.00  0.00           C  
HETATM   27  O10 UNL     1      -2.301  -4.038  -2.055  1.00  0.00           O  
HETATM   28  C18 UNL     1      -2.748  -2.072  -0.724  1.00  0.00           C  
HETATM   29  O11 UNL     1      -2.673  -2.712   0.487  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.120   1.681  -1.971  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.523   3.860  -0.218  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.379   3.511   2.023  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.651   1.564   3.344  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.010  -0.075   2.367  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.875  -0.312  -1.622  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.048  -0.873  -1.784  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.003  -1.836  -1.142  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.483  -2.147   0.555  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.471  -1.329   0.438  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.549   1.753   2.957  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.887   2.174   1.365  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.046   2.782   0.966  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.807   2.001   2.075  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.198   1.191  -0.231  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.637  -0.778   0.510  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.711   1.463  -0.731  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.327   0.209  -2.355  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.618  -3.320  -0.023  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.145  -3.680  -2.728  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.736  -2.178  -2.631  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.011  -4.239  -2.966  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.759  -2.027  -1.131  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.257  -2.334   1.176  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10
CONECT   10   11   28   35
CONECT   11   12
CONECT   12   13   24   36
CONECT   13   14   37   38
CONECT   14   15
CONECT   15   16   22   39
CONECT   16   17
CONECT   17   18   40   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   52
CONECT   29   53
END

HMDB0034157
     RDKit          3D
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside]
 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.2333    3.3819   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    2.3578   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    2.1150   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    2.9901    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    2.7905    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    1.6938    2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    0.8089    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    0.9731    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.1384   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -0.6640   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -0.8600    0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -1.3995   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.4381   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.1780   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.2639    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    0.1627    1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.4916    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    1.7690    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    1.7529    2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.7490    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -0.4322    0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.4826   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2882   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -2.8578   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -3.5274   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -2.7923   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -4.0376   -2.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -2.0717   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -2.7117    0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    1.6813   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    3.8595   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    3.5113    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    1.5639    3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -0.0751    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -0.3116   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -0.8730   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.8358   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -2.1470    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.3286    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.7527    2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    2.1738    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    2.7820    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072    2.0005    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982    1.1908   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373   -0.7781    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    1.4633   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.2094   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -3.3196   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454   -3.6800   -2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -2.1775   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -4.2395   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -2.0273   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -2.3341    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 28 10  1  0
 22 15  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glucopyranoside, O-formylphenyl 6-O-beta-D-xylopyranosyl, beta-D (8ci)	HMDB
Spiraein (filipendula)	HMDB

Chemical Formula

C₁₈H₂₄O₁₁

Average Molecular Weight

416.3766

Monoisotopic Molecular Weight

416.13186161

IUPAC Name

2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzaldehyde

Traditional Name

2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzaldehyde

CAS Registry Number

14907-56-3

SMILES

OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C18H24O11/c19-5-8-3-1-2-4-10(8)28-18-16(25)14(23)13(22)11(29-18)7-27-17-15(24)12(21)9(20)6-26-17/h1-5,9,11-18,20-25H,6-7H2

InChI Key

DSDFXGQRZAFFQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Phenoxy compound
Benzaldehyde
Benzoyl
Phenol ether
Aryl-aldehyde
Monocyclic benzene moiety
Oxane
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034157)
Cytoplasm (HMDB: HMDB0034157)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034157)

Source

Exogenous

Exogenous (HMDB: HMDB0034157)

Food

Food (HMDB: HMDB0034157)

Tea

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0034157)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034157)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 231 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	22.9 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.22 m³·mol⁻¹	ChemAxon
Polarizability	39.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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]+	190.0	31661259
DarkChem	[M-H]-	187.566	31661259
DeepCCS	[M+H]+	188.358	30932474
DeepCCS	[M-H]-	185.853	30932474
DeepCCS	[M-2H]-	220.352	30932474
DeepCCS	[M+Na]+	196.302	30932474
AllCCS	[M+H]+	196.1	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	189.8	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside]	OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O	3813.7	Standard polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside]	OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O	3822.0	Standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside]	OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O	3675.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O	3550.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=CC=C2C=O)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3542.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C1O	3526.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TMS,isomer #4	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C(O)C1O	3543.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TMS,isomer #5	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)OCC(O)C1O	3514.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C1O	3496.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	3507.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #10	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C(O)C1O[Si](C)(C)C	3494.1	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O)C1O	3464.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #12	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3458.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #13	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C)C1O	3463.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #14	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OC2=CC=CC=C2C=O)C(O)C1O	3484.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #15	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C1O[Si](C)(C)C	3450.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	3480.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	3497.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	3468.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3474.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O)C1O	3466.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #7	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O)OCC(O)C1O	3498.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #8	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C(O[Si](C)(C)C)C1O	3512.7	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=CC=C2C=O)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3512.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3434.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3459.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	3414.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	3427.9	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #13	C[Si](C)(C)OC1C(OC2=CC=CC=C2C=O)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3411.9	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #14	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3431.9	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #15	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OC2=CC=CC=C2C=O)C(O[Si](C)(C)C)C1O	3447.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #16	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3491.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #17	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3400.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #18	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3411.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #19	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC=C2C=O)C1O	3388.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	3447.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #20	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC=C2C=O)C(O)C1O	3401.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3446.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	3429.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3410.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3422.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3403.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3438.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3415.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3436.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3424.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #11	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3397.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	3369.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #13	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC2=CC=CC=C2C=O)C(O[Si](C)(C)C)C1O	3390.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #14	C[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3434.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #15	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3352.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3408.1	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3379.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3438.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3394.9	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3432.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3393.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3356.7	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3392.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],5TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3409.1	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],5TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3369.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],5TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3381.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],5TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3407.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],5TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3367.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],5TMS,isomer #6	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3369.9	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],6TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)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	3382.7	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O	3803.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C=O)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3803.7	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C1O	3785.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C(O)C1O	3800.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)OCC(O)C1O	3779.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C1O	3770.9	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	3964.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C(O)C1O[Si](C)(C)C(C)(C)C	3958.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3931.7	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	3942.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3942.7	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC2=CC=CC=C2C=O)C(O)C1O	3936.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3932.1	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3952.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3966.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3945.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3947.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	3942.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OCC(O)C1O	3937.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C(O[Si](C)(C)C(C)(C)C)C1O	3971.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C=O)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3970.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4091.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4068.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4072.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4089.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C=O)OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4044.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	4062.7	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC2=CC=CC=C2C=O)C(O[Si](C)(C)C(C)(C)C)C1O	4071.9	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC2=CC=CC=C2C=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4121.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	4058.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	4040.1	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #19	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(OC2=CC=CC=C2C=O)C1O	4053.9	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4113.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #20	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(OC2=CC=CC=C2C=O)C(O)C1O	4038.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4080.0	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4064.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4075.7	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4089.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4074.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4079.2	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4060.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4263.1	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4218.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	4256.1	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	4211.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #13	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(OC2=CC=CC=C2C=O)C(O[Si](C)(C)C(C)(C)C)C1O	4237.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	4222.6	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4199.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4252.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4217.5	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4294.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4256.9	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4209.3	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4240.8	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4206.4	Semi standard non polar	33892256
2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside],4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4243.3	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 - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2789000000-fc1754f4c29b3da5294c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-3760149000-688c2283feff023f29f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxybenzaldehyde O-[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 - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-00xs-0924200000-62ca5015ffd21aac512f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-00di-0910000000-f4046c906a35dc2d29fd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-00di-5900000000-3a63859d2a6cd97294fb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-01c1-1932400000-2fb6ba8abcb19447b6d6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-00di-1900000000-397e124be9d3b2906c34	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-00di-7900000000-d67ca1276c91d4c1cc54	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-00kb-0944500000-66c9a089bfc73df0a975	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-014j-0974000000-ce993686f520de9aea8c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-00r2-2900000000-50d9bd4c2e9f5fe8c8bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-00xr-2819500000-95717c00f03dac721696	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0adl-7429000000-1edacd9aa781ed7536da	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0006-9401000000-3a808e6176cd3d197dd6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB012442

KNApSAcK ID

C00057901

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

12442950

PDB ID

Not Available

ChEBI ID

169139

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 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] (HMDB0034157)

MOL for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

3D MOL for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

3D SDF for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

3D-SDF for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

PDB for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

3D PDB for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

SMILES for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

INCHI for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

Structure for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

3D Structure for HMDB0034157 (2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra