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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:56 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033138

Secondary Accession Numbers

HMDB33138

Metabolite Identification

Common Name

Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]

Description

Methyl salicylate O-[rhamnosyl-(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. Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] has been detected, but not quantified in, fruits. This could make methyl salicylate O-[rhamnosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl salicylate O-[rhamnosyl-(1->6)-glucoside].

Structure

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


  Mrv0541 05061306562D          

 32 34  0  0  0  0            999 V2000
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145    7.0125    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
    2.8579    3.3000    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
    0.0000    9.9000    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
   -0.7145    9.4875    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
    3.5724    3.7125    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
    0.0000   10.7250    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
   -1.4289    9.9000    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
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    0.7145    8.6625    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  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 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28  2  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 19  1  0  0  0  0
 30  8  1  0  0  0  0
 30 19  1  0  0  0  0
 31 10  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 32 20  1  0  0  0  0
M  END

HMDB0033138
     RDKit          3D
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]
 60 62  0  0  0  0  0  0  0  0999 V2000
    4.3941    2.4693    2.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    1.5498    1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    1.5217    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    2.3442    0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    0.5880   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    0.6139   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -0.2547   -2.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -1.1340   -2.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -1.1597   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -0.3116   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.2320    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.0294    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -0.2921    0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.1273    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.7703    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.5510    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    0.8521    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.1684    1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497    1.0892    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -0.3730    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    1.8399   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    3.0827   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298    2.0569   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    1.1026   -2.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    2.0240   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    1.8594   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -2.5865    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -3.2823    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -3.1032    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -3.6011    2.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.9262    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -1.2531    2.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    2.7559    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    2.0920    3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    3.3981    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910    1.3229   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -0.2240   -3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -1.8283   -3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8816   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -1.7403   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.0271    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.4052    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -0.9086   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -0.0210   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689    1.5222    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382   -1.0075    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994   -0.5379    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.6249   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    1.2659   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033    3.6553    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    3.0490   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    1.4080   -3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    2.9906   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    2.7743   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -2.7938   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -3.5497    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.8912    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -4.5377    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -2.2503    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.2815    2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 10  5  1  0
 31 12  1  0
 25 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
M  END


  Mrv0541 05061306562D          

 32 34  0  0  0  0            999 V2000
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145    7.0125    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
    2.8579    3.3000    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
    0.0000    9.9000    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
   -0.7145    9.4875    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
    3.5724    3.7125    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
    0.0000   10.7250    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
   -1.4289    9.9000    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
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    0.7145    8.6625    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  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 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28  2  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 19  1  0  0  0  0
 30  8  1  0  0  0  0
 30 19  1  0  0  0  0
 31 10  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033138

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(32-11)31-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3

> <INCHI_KEY>
CTLIPTKQWTWERE-UHFFFAOYSA-N

> <FORMULA>
C20H28O12

> <MOLECULAR_WEIGHT>
460.4291

> <EXACT_MASS>
460.15807636

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66532239838995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.3188363140000001

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439582048254405

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.912061747503376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997

> <JCHEM_REFRACTIVITY>
103.0782

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033138
     RDKit          3D
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]
 60 62  0  0  0  0  0  0  0  0999 V2000
    4.3941    2.4693    2.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    1.5498    1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    1.5217    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    2.3442    0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    0.5880   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    0.6139   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -0.2547   -2.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -1.1340   -2.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -1.1597   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -0.3116   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.2320    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.0294    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -0.2921    0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.1273    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.7703    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.5510    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    0.8521    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.1684    1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497    1.0892    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -0.3730    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    1.8399   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    3.0827   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298    2.0569   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    1.1026   -2.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    2.0240   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    1.8594   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -2.5865    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -3.2823    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -3.1032    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -3.6011    2.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.9262    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -1.2531    2.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    2.7559    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    2.0920    3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    3.3981    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910    1.3229   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -0.2240   -3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -1.8283   -3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8816   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -1.7403   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.0271    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.4052    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -0.9086   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -0.0210   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689    1.5222    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382   -1.0075    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994   -0.5379    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.6249   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    1.2659   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033    3.6553    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    3.0490   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    1.4080   -3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    2.9906   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    2.7743   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -2.7938   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -3.5497    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.8912    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -4.5377    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -2.2503    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.2815    2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 10  5  1  0
 31 12  1  0
 25 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  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       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   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       1.334  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   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       0.000  18.480   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      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  20.020   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      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   28                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7   11   29                                                       
CONECT    8    1   12   30                                                  
CONECT    9    5   10   18                                                  
CONECT   10    6    9   31                                                  
CONECT   11    7   13   32                                                  
CONECT   12    8   14   21                                                  
CONECT   13   11   15   22                                                  
CONECT   14   12   16   23                                                  
CONECT   15   13   17   24                                                  
CONECT   16   14   19   25                                                  
CONECT   17   15   20   26                                                  
CONECT   18    9   27   28                                                  
CONECT   19   16   29   30                                                  
CONECT   20   17   31   32                                                  
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28    2   18                                                       
CONECT   29    7   19                                                       
CONECT   30    8   19                                                       
CONECT   31   10   20                                                       
CONECT   32   11   20                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0033138
HETATM    1  C1  UNL     1       4.394   2.469   2.397  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.252   1.550   1.324  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.154   1.522   0.272  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.103   2.344   0.308  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.025   0.588  -0.835  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.955   0.614  -1.846  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.868  -0.255  -2.913  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.819  -1.134  -2.913  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.885  -1.160  -1.897  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.943  -0.312  -0.825  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.093  -0.232   0.237  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.979  -1.029   0.420  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.799  -0.292   0.577  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.205  -1.127   1.001  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.548  -0.770   0.361  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.901   0.551   0.703  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.105   0.852   0.122  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.099   1.168   1.045  1.00  0.00           O  
HETATM   19  C13 UNL     1      -5.350   1.089   0.500  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.738  -0.373   0.374  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.545   1.840  -0.771  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.176   3.083  -0.540  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.330   2.057  -1.588  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.239   1.103  -2.626  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.040   2.024  -0.836  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.981   1.859  -1.726  1.00  0.00           O  
HETATM   27  C18 UNL     1       0.049  -2.586   0.694  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.092  -3.282   1.153  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.253  -3.103   1.476  1.00  0.00           C  
HETATM   30  O11 UNL     1       0.902  -3.601   2.710  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.185  -1.926   1.657  1.00  0.00           C  
HETATM   32  O12 UNL     1       1.884  -1.253   2.819  1.00  0.00           O  
HETATM   33  H1  UNL     1       5.473   2.756   2.535  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.970   2.092   3.341  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.870   3.398   2.096  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.791   1.323  -1.835  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.614  -0.224  -3.711  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.710  -1.828  -3.722  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.053  -1.882  -1.930  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.871  -1.740  -0.413  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.356  -1.027   2.097  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.356  -1.405   0.777  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.531  -0.909  -0.735  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.500  -0.021  -0.472  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.069   1.522   1.256  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.038  -1.008   0.937  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.799  -0.538   0.699  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.628  -0.625  -0.708  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.283   1.266  -1.395  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.603   3.655   0.032  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.406   3.049  -2.117  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.511   1.408  -3.211  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.950   2.991  -0.279  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.638   2.774  -1.923  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.124  -2.794  -0.372  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.679  -3.550   0.389  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.802  -3.891   0.887  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.562  -4.538   2.633  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.251  -2.250   1.611  1.00  0.00           H  
HETATM   60  H28 UNL     1       2.064  -0.282   2.656  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11
CONECT   11   12
CONECT   12   13   31   40
CONECT   13   14
CONECT   14   15   27   41
CONECT   15   16   42   43
CONECT   16   17
CONECT   17   18   25   44
CONECT   18   19
CONECT   19   20   21   45
CONECT   20   46   47   48
CONECT   21   22   23   49
CONECT   22   50
CONECT   23   24   25   51
CONECT   24   52
CONECT   25   26   53
CONECT   26   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   31   57
CONECT   30   58
CONECT   31   32   59
CONECT   32   60
END

HMDB0033138
     RDKit          3D
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]
 60 62  0  0  0  0  0  0  0  0999 V2000
    4.3941    2.4693    2.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    1.5498    1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    1.5217    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    2.3442    0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    0.5880   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    0.6139   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -0.2547   -2.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -1.1340   -2.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -1.1597   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -0.3116   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.2320    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.0294    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -0.2921    0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.1273    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.7703    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.5510    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    0.8521    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.1684    1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497    1.0892    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -0.3730    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    1.8399   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    3.0827   -0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298    2.0569   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    1.1026   -2.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    2.0240   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    1.8594   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -2.5865    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -3.2823    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -3.1032    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -3.6011    2.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.9262    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -1.2531    2.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    2.7559    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    2.0920    3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    3.3981    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910    1.3229   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -0.2240   -3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -1.8283   -3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8816   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -1.7403   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.0271    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.4052    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -0.9086   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -0.0210   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689    1.5222    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382   -1.0075    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994   -0.5379    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.6249   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2828    1.2659   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033    3.6553    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    3.0490   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    1.4080   -3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    2.9906   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    2.7743   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -2.7938   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -3.5497    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.8912    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -4.5377    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -2.2503    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.2815    2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 10  5  1  0
 31 12  1  0
 25 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl salicylic acid O-[rhamnosyl-(1->6)-glucoside]	Generator
Methyl 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoic acid	Generator

Chemical Formula

C₂₀H₂₈O₁₂

Average Molecular Weight

460.4291

Monoisotopic Molecular Weight

460.15807636

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(32-11)31-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3

InChI Key

CTLIPTKQWTWERE-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
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Monocyclic benzene moiety
Benzenoid
Oxane
Methyl ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033138)
Cytoplasm (HMDB: HMDB0033138)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033138)

Source

Exogenous

Exogenous (HMDB: HMDB0033138)

Food

Food (HMDB: HMDB0033138)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033138)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033138)

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	14.3 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-1.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.08 m³·mol⁻¹	ChemAxon
Polarizability	44.67 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]+	203.766	31661259
DarkChem	[M-H]-	197.893	31661259
DeepCCS	[M+H]+	193.699	30932474
DeepCCS	[M-H]-	191.341	30932474
DeepCCS	[M-2H]-	225.46	30932474
DeepCCS	[M+Na]+	200.581	30932474
AllCCS	[M+H]+	206.7	32859911
AllCCS	[M+H-H2O]+	204.7	32859911
AllCCS	[M+NH4]+	208.6	32859911
AllCCS	[M+Na]+	209.1	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	200.7	32859911
AllCCS	[M+HCOO]-	201.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	4016.9	Standard polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	3712.7	Standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O	3787.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3575.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3517.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3540.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3579.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3546.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3585.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3470.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #10	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3504.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #11	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3466.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #12	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3519.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #13	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3493.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #14	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3507.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #15	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3520.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3459.5	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3522.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3475.5	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3531.9	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3489.1	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #7	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3482.6	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #8	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3451.6	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #9	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3486.9	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3427.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #10	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3450.9	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #11	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3426.1	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #12	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3385.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #13	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3442.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #14	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3383.9	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #15	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3406.9	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #16	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3406.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #17	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3413.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #18	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3439.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #19	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3441.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3422.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #20	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3470.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3389.5	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3436.5	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3422.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3386.1	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #7	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3433.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #8	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3428.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #9	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3450.6	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3381.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #10	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3419.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #11	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3356.5	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #12	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3370.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #13	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3375.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #14	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3363.6	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #15	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3395.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3356.1	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3401.6	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3373.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3384.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3391.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #7	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3359.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #8	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3375.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],4TMS,isomer #9	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3380.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3355.9	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3360.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3367.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3377.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3358.5	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],5TMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3364.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],6TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3349.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3808.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3765.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3780.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3809.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3776.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3820.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3899.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #10	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3889.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #11	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3876.6	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #12	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3902.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #13	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3933.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #14	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3938.9	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #15	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3943.9	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3881.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3934.5	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3914.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3940.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3900.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #7	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3899.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #8	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3908.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #9	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3890.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)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)C(O)C1O	4029.3	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #10	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4086.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #11	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)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)C(O)C1O	4043.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #12	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4071.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #13	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4042.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #14	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4081.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #15	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4068.1	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #16	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4090.5	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #17	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4028.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #18	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4020.7	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #19	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4039.6	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)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)C(O)C1O	4049.5	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #20	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4100.2	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4087.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4043.4	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)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)C(O)C1O	4010.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4051.0	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #7	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4009.1	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #8	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4076.8	Semi standard non polar	33892256
Methyl salicylate O-[rhamnosyl-(1->6)-glucoside],3TBDMS,isomer #9	COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4064.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0037-7563900000-a57425957bdfebb05729	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] GC-MS (3 TMS) - 70eV, Positive	splash10-03di-2231219000-2562827752cc83ae6e38	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl salicylate O-[rhamnosyl-(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 - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0udi-0911700000-5690c19600fb366aa014	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0udi-0910000000-d2a72497c8b179f8fb0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0udi-3900000000-8f16e80359d3919782d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0pb9-3922700000-56d37714c3e9dbf2b473	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0udi-2900100000-2c98a4f29696befe326e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0udl-6900000000-8a891fd0d125d2dd6795	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0hb9-0901400000-4839972d9101ec75e109	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-02pi-0941200000-ecbdb3d1578cad3772f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-00ba-3910000000-4ec7bd068cb855b52977	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0a4i-0601900000-45b165fa1c7135bc73b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-052f-9514400000-fd663aa0bae0e0646ff2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0006-9410000000-b53cdd9207d5582054b2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011139

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

131751380

PDB ID

Not Available

ChEBI ID

168141

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 Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] (HMDB0033138)

MOL for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D MOL for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D SDF for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D-SDF for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

PDB for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D PDB for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

SMILES for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

INCHI for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

Structure for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D Structure for HMDB0033138 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra