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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:02 UTC

Update Date

2022-03-07 02:52:58 UTC

HMDB ID

HMDB0031423

Secondary Accession Numbers

HMDB31423

Metabolite Identification

Common Name

omega-Salicoyisalicin

Description

omega-Salicoyisalicin, also known as W-salicoylsalicin, 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. Based on a literature review very few articles have been published on omega-Salicoyisalicin.

Structure

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


  Mrv0541 05061305562D          

 29 31  0  0  0  0            999 V2000
   -4.2868    5.7750    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    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    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    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    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
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    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
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0031423
     RDKit          3D
omega-Salicoyisalicin
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.3205    0.2715   -1.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.2549    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -0.5346    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -0.2659    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.1663    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    2.1841    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    3.5020    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.7867    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    2.7686    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.4520    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.4120    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    0.4394   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.1670    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.3140    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -0.8739    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    0.0210    2.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -1.2944   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.4246   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.6551   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -2.5094   -2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -0.3613   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    0.3464   -2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.5462    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -1.1250    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -1.4049    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687   -1.1049    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -0.5289   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -0.2603   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224    0.3181   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -0.7152    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -0.8607   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.9483    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    4.2960    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    4.8347    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    3.0384   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.4709   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308    0.6468    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -1.8563    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5528   -0.9253    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    0.5855    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -0.8079   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.0833    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -2.2139   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -2.8516   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.6397   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.3991   -3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.3752    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -1.8567    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7054   -1.3194    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -0.2945   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.5370   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  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
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 10  5  1  0
 21 12  1  0
 28 23  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 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
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
M  END


  Mrv0541 05061305562D          

 29 31  0  0  0  0            999 V2000
   -4.2868    5.7750    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    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    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    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    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
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    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
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031423

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-8-4-1-5-11(14)10-27-19(26)12-6-2-3-7-13(12)22/h1-8,15-18,20-25H,9-10H2

> <INCHI_KEY>
YHBIHSCTXBGAIK-UHFFFAOYSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.3833

> <EXACT_MASS>
406.126382302

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35973833756493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
1.475997160666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201403421208601

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.713968088006634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344897183

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
98.80209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031423
     RDKit          3D
omega-Salicoyisalicin
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.3205    0.2715   -1.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.2549    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -0.5346    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -0.2659    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.1663    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    2.1841    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    3.5020    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.7867    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    2.7686    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.4520    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.4120    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    0.4394   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.1670    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.3140    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -0.8739    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    0.0210    2.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -1.2944   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.4246   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.6551   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -2.5094   -2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -0.3613   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    0.3464   -2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.5462    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -1.1250    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -1.4049    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687   -1.1049    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -0.5289   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -0.2603   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224    0.3181   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -0.7152    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -0.8607   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.9483    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    4.2960    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    4.8347    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    3.0384   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.4709   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308    0.6468    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -1.8563    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5528   -0.9253    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    0.5855    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -0.8079   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.0833    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -2.2139   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -2.8516   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.6397   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.3991   -3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.3752    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -1.8567    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7054   -1.3194    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -0.2945   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.5370   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  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
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 10  5  1  0
 21 12  1  0
 28 23  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 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
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  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      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  11.550   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      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336  20.790   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -13.337  18.480   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -13.337  15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.669  13.860   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002  15.400   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.336  17.710   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    1    8                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9   15   21                                                       
CONECT   10   11   27                                                       
CONECT   11    5   10   14                                                  
CONECT   12    6   13   19                                                  
CONECT   13    7   12   22                                                  
CONECT   14    8   11   28                                                  
CONECT   15    9   16   29                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   20   25                                                  
CONECT   19   12   26   27                                                  
CONECT   20   18   28   29                                                  
CONECT   21    9                                                            
CONECT   22   13                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   10   19                                                       
CONECT   28   14   20                                                       
CONECT   29   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0031423
HETATM    1  O1  UNL     1       3.320   0.271  -1.089  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.564  -0.255   0.027  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.537  -0.535   0.900  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.183  -0.266   0.655  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.866   1.166   0.502  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.780   2.184   0.651  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.380   3.502   0.510  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.069   3.787   0.222  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.864   2.769   0.069  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.485   1.452   0.205  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.373   0.412   0.063  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.725   0.439  -0.222  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.403  -0.167   0.843  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.761  -0.314   0.555  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.450  -0.874   1.784  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.268   0.021   2.842  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.990  -1.294  -0.576  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.689  -2.425  -0.159  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.627  -1.655  -1.131  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.749  -2.509  -2.214  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.940  -0.361  -1.511  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.781   0.346  -2.338  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.964  -0.546   0.336  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.340  -1.125   1.537  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.656  -1.405   1.841  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.669  -1.105   0.926  1.00  0.00           C  
HETATM   27  C19 UNL     1       7.304  -0.529  -0.271  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.982  -0.260  -0.549  1.00  0.00           C  
HETATM   29  O9  UNL     1       5.622   0.318  -1.752  1.00  0.00           O  
HETATM   30  H1  UNL     1       0.611  -0.715   1.517  1.00  0.00           H  
HETATM   31  H2  UNL     1       0.896  -0.861  -0.246  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.819   1.948   0.898  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.097   4.296   0.627  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.248   4.835   0.110  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.908   3.038  -0.162  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.100   1.471  -0.343  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.231   0.647   0.273  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.049  -1.856   2.057  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.553  -0.925   1.622  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.479   0.586   2.666  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.564  -0.808  -1.416  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.012  -3.083   0.135  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.055  -2.214  -0.341  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.661  -2.852  -2.245  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.976  -0.640  -1.980  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.415   0.399  -3.255  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.599  -1.375   2.276  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.971  -1.857   2.773  1.00  0.00           H  
HETATM   49  H20 UNL     1       8.705  -1.319   1.152  1.00  0.00           H  
HETATM   50  H21 UNL     1       8.079  -0.294  -0.983  1.00  0.00           H  
HETATM   51  H22 UNL     1       6.340   0.537  -2.415  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4
CONECT    4    5   30   31
CONECT    5    6    6   10
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11
CONECT   11   12
CONECT   12   13   21   36
CONECT   13   14
CONECT   14   15   17   37
CONECT   15   16   38   39
CONECT   16   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   21   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   46
CONECT   23   24   24   28
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   28   29
CONECT   29   51
END

HMDB0031423
     RDKit          3D
omega-Salicoyisalicin
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.3205    0.2715   -1.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.2549    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -0.5346    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -0.2659    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.1663    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    2.1841    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    3.5020    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.7867    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    2.7686    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.4520    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.4120    0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    0.4394   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.1670    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.3140    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -0.8739    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    0.0210    2.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -1.2944   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.4246   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.6551   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -2.5094   -2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -0.3613   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    0.3464   -2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.5462    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -1.1250    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -1.4049    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687   -1.1049    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -0.5289   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -0.2603   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224    0.3181   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -0.7152    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -0.8607   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.9483    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    4.2960    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    4.8347    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    3.0384   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.4709   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308    0.6468    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -1.8563    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5528   -0.9253    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    0.5855    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -0.8079   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.0833    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -2.2139   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614   -2.8516   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.6397   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.3991   -3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.3752    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -1.8567    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7054   -1.3194    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -0.2945   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.5370   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  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
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 10  5  1  0
 21 12  1  0
 28 23  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 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
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
W-Salicoylsalicin	HMDB
(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-hydroxybenzoic acid	HMDB

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.3833

Monoisotopic Molecular Weight

406.126382302

IUPAC Name

(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-hydroxybenzoate

Traditional Name

(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-8-4-1-5-11(14)10-27-19(26)12-6-2-3-7-13(12)22/h1-8,15-18,20-25H,9-10H2

InChI Key

YHBIHSCTXBGAIK-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
Hexose monosaccharide
O-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzyloxycarbonyl
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031423)
Cytoplasm (HMDB: HMDB0031423)

Source

Endogenous

Endogenous (HMDB: HMDB0031423)

Exogenous

Food

Food (HMDB: HMDB0031423)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	166 - 169 °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	1.16 g/L	ALOGPS
logP	0.34	ALOGPS
logP	1.48	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.8 m³·mol⁻¹	ChemAxon
Polarizability	39.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	193.868	31661259
DarkChem	[M-H]-	191.229	31661259
DeepCCS	[M+H]+	187.885	30932474
DeepCCS	[M-H]-	185.527	30932474
DeepCCS	[M-2H]-	219.795	30932474
DeepCCS	[M+Na]+	195.022	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
omega-Salicoyisalicin	OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O	3673.7	Standard polar	33892256
omega-Salicoyisalicin	OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O	3463.5	Standard non polar	33892256
omega-Salicoyisalicin	OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O	3517.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
omega-Salicoyisalicin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O	3383.4	Semi standard non polar	33892256
omega-Salicoyisalicin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	3450.9	Semi standard non polar	33892256
omega-Salicoyisalicin,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)OC(CO)C(O)C1O	3351.3	Semi standard non polar	33892256
omega-Salicoyisalicin,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C1O	3322.5	Semi standard non polar	33892256
omega-Salicoyisalicin,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C1O	3346.8	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	3351.8	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C1O[Si](C)(C)C	3261.6	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	3314.2	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	3282.5	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	3309.4	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #5	C[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3334.4	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #6	C[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3324.9	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3331.2	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C)C1O	3287.5	Semi standard non polar	33892256
omega-Salicoyisalicin,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)OC(CO)C(O)C1O[Si](C)(C)C	3285.6	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3322.2	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3250.8	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3304.5	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3315.7	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3269.2	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3300.7	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3261.5	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3282.6	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3312.6	Semi standard non polar	33892256
omega-Salicoyisalicin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3297.6	Semi standard non polar	33892256
omega-Salicoyisalicin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3310.7	Semi standard non polar	33892256
omega-Salicoyisalicin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3323.1	Semi standard non polar	33892256
omega-Salicoyisalicin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3306.4	Semi standard non polar	33892256
omega-Salicoyisalicin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3288.3	Semi standard non polar	33892256
omega-Salicoyisalicin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3274.2	Semi standard non polar	33892256
omega-Salicoyisalicin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3326.1	Semi standard non polar	33892256
omega-Salicoyisalicin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O	3611.8	Semi standard non polar	33892256
omega-Salicoyisalicin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	3694.4	Semi standard non polar	33892256
omega-Salicoyisalicin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)OC(CO)C(O)C1O	3623.4	Semi standard non polar	33892256
omega-Salicoyisalicin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C1O	3597.6	Semi standard non polar	33892256
omega-Salicoyisalicin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C1O	3619.3	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3822.3	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3742.8	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3770.2	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3764.4	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3768.1	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3830.2	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3820.6	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3824.1	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3757.0	Semi standard non polar	33892256
omega-Salicoyisalicin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3769.1	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3976.0	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3892.8	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3988.9	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3980.9	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3933.8	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3958.5	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3919.8	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3968.2	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3977.2	Semi standard non polar	33892256
omega-Salicoyisalicin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3981.4	Semi standard non polar	33892256
omega-Salicoyisalicin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=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	4152.7	Semi standard non polar	33892256
omega-Salicoyisalicin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=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	4154.7	Semi standard non polar	33892256
omega-Salicoyisalicin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=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	4144.0	Semi standard non polar	33892256
omega-Salicoyisalicin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2COC(=O)C2=CC=CC=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	4088.4	Semi standard non polar	33892256
omega-Salicoyisalicin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4125.4	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 - omega-Salicoyisalicin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6925000000-a1ba78e2b1289b5a8879	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - omega-Salicoyisalicin GC-MS (4 TMS) - 70eV, Positive	splash10-057i-2822109000-30f206dbf469f8fac735	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - omega-Salicoyisalicin 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 - omega-Salicoyisalicin 10V, Positive-QTOF	splash10-052b-1592200000-be6afd7c56603d8eabf6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 20V, Positive-QTOF	splash10-0adj-0970000000-207641b6f4b69a3c7bdc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 40V, Positive-QTOF	splash10-0ab9-2910000000-b9cf884d7818a416036e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 10V, Negative-QTOF	splash10-0a4l-4683900000-e232f013203ae1412932	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 20V, Negative-QTOF	splash10-0006-5971000000-8a0d7c78078413598817	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 40V, Negative-QTOF	splash10-0006-9730000000-3ca699102dafb692f5a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 10V, Positive-QTOF	splash10-05fs-1931200000-764e8e7186228589e065	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 20V, Positive-QTOF	splash10-0601-2922000000-a0e74dccf2d1de472f62	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 40V, Positive-QTOF	splash10-00di-9600000000-4e1ef75d88a35d137c60	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 10V, Negative-QTOF	splash10-0006-9760500000-b677b484041ab0c79781	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 20V, Negative-QTOF	splash10-0006-9410000000-021458121ac7395f5caf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - omega-Salicoyisalicin 40V, Negative-QTOF	splash10-0006-9100000000-85883f1a42967cbdd48b	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

FDB003501

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

131751169

PDB ID

Not Available

ChEBI ID

176000

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 omega-Salicoyisalicin (HMDB0031423)

MOL for HMDB0031423 (omega-Salicoyisalicin)

3D MOL for HMDB0031423 (omega-Salicoyisalicin)

3D SDF for HMDB0031423 (omega-Salicoyisalicin)

3D-SDF for HMDB0031423 (omega-Salicoyisalicin)

PDB for HMDB0031423 (omega-Salicoyisalicin)

3D PDB for HMDB0031423 (omega-Salicoyisalicin)

SMILES for HMDB0031423 (omega-Salicoyisalicin)

INCHI for HMDB0031423 (omega-Salicoyisalicin)

Structure for HMDB0031423 (omega-Salicoyisalicin)

3D Structure for HMDB0031423 (omega-Salicoyisalicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra