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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:24:05 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033650

Secondary Accession Numbers

HMDB33650

Metabolite Identification

Common Name

Estragonoside

Description

Estragonoside belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. Estragonoside has been detected, but not quantified in, herbs and spices. This could make estragonoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Estragonoside.

Structure

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


  Mrv0541 05061307162D          

 34 37  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31  2  1  0  0  0  0
 31 12  1  0  0  0  0
 32  7  1  0  0  0  0
 32 22  1  0  0  0  0
 33 11  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0033650
     RDKit          3D
Estragonoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.8645   -3.2241   -2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -3.5789   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -2.9147   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -1.7149   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.0795   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    0.1962   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.8227   -1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    2.0296   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    2.5856   -3.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    2.6126   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    3.8018   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    4.5262   -3.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    4.3576   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    5.5579   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    3.6659   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    4.2183    0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    2.4835    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    1.7876    1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.8171    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.4212    1.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -1.4352    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -1.9509   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -0.9566    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -2.0651    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.0855    2.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -0.3822    3.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.2496    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.7889    3.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    1.9182   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.7902   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -1.6558    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.8486    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.4563    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -4.6628    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224   -3.9349   -2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -2.2134   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -3.3291   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -1.3248   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.3925   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    4.3524   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    6.0299   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    5.0691    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    0.6433    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.2962    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -2.8006   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.3137   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.1160   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -0.4624    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -2.4431    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    0.4347    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -1.3367    3.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    2.0715    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    1.2267    3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.1783    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -3.2688    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -5.1507    0.8378 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 27 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061307162D          

 34 37  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31  2  1  0  0  0  0
 31 12  1  0  0  0  0
 32  7  1  0  0  0  0
 32 22  1  0  0  0  0
 33 11  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033650

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C(OC3OC(C)C(O)C(O)C3O)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-7-14(25)16(27)19(30)22(32-7)34-21-18(29)17(28)15(26)13-10(24)6-11(33-20(13)21)8-3-4-9(23)12(5-8)31-2/h3-7,14,16,19,22-23,25-30H,1-2H3

> <INCHI_KEY>
HOQOGRHHARLRBG-UHFFFAOYSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.34591997154724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
0.7207290980000004

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.126673599231955

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.322551925075936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003992937017

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
113.93959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033650
     RDKit          3D
Estragonoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.8645   -3.2241   -2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -3.5789   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -2.9147   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -1.7149   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.0795   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    0.1962   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.8227   -1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    2.0296   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    2.5856   -3.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    2.6126   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    3.8018   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    4.5262   -3.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    4.3576   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    5.5579   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    3.6659   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    4.2183    0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    2.4835    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    1.7876    1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.8171    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.4212    1.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -1.4352    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -1.9509   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -0.9566    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -2.0651    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.0855    2.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -0.3822    3.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.2496    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.7889    3.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    1.9182   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.7902   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -1.6558    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.8486    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.4563    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -4.6628    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224   -3.9349   -2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -2.2134   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -3.3291   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -1.3248   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.3925   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    4.3524   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    6.0299   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    5.0691    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    0.6433    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.2962    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -2.8006   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.3137   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.1160   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -0.4624    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -2.4431    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    0.4347    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -1.3367    3.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    2.0715    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    1.2267    3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.1783    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -3.2688    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -5.1507    0.8378 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 27 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   31                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    8   12                                                       
CONECT    6   10   11                                                       
CONECT    7    1   14   32                                                  
CONECT    8    3    5   11                                                  
CONECT    9    4   12   23                                                  
CONECT   10    6   13   24                                                  
CONECT   11    6    8   33                                                  
CONECT   12    5    9   31                                                  
CONECT   13   10   15   20                                                  
CONECT   14    7   16   25                                                  
CONECT   15   13   17   26                                                  
CONECT   16   14   19   27                                                  
CONECT   17   15   18   28                                                  
CONECT   18   17   21   29                                                  
CONECT   19   16   22   30                                                  
CONECT   20   13   21   33                                                  
CONECT   21   18   20   34                                                  
CONECT   22   19   32   34                                                  
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31    2   12                                                       
CONECT   32    7   22                                                       
CONECT   33   11   20                                                       
CONECT   34   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0033650
HETATM    1  C1  UNL     1       5.864  -3.224  -2.080  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.113  -3.579  -0.970  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.060  -2.915  -0.414  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.540  -1.715  -0.889  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.481  -1.079  -0.301  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.957   0.196  -0.836  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.480   0.823  -1.934  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.947   2.030  -2.400  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.442   2.586  -3.407  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.879   2.613  -1.758  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.313   3.802  -2.174  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.734   4.526  -3.246  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.782   4.358  -1.481  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.356   5.558  -1.896  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.243   3.666  -0.394  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.333   4.218   0.299  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.674   2.484   0.013  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.155   1.788   1.126  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.153   0.817   1.051  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.725  -0.421   1.529  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.594  -1.435   1.200  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.241  -1.951  -0.193  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.036  -0.957   1.123  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.856  -2.065   1.312  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.237   0.085   2.200  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.973  -0.382   3.466  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.323   1.250   1.901  1.00  0.00           C  
HETATM   28  O10 UNL     1      -2.858   1.789   3.105  1.00  0.00           O  
HETATM   29  C19 UNL     1       0.402   1.918  -0.652  1.00  0.00           C  
HETATM   30  O11 UNL     1       0.939   0.790  -0.258  1.00  0.00           O  
HETATM   31  C20 UNL     1       1.906  -1.656   0.810  1.00  0.00           C  
HETATM   32  C21 UNL     1       2.386  -2.849   1.321  1.00  0.00           C  
HETATM   33  C22 UNL     1       3.456  -3.456   0.699  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.913  -4.663   1.246  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.722  -3.935  -2.942  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.734  -2.213  -2.456  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.955  -3.329  -1.822  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.038  -1.325  -1.757  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.324   0.392  -2.467  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.449   4.352  -3.862  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.980   6.030  -2.705  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.768   5.069   0.034  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.533   0.643   0.027  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.566  -2.296   1.872  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.524  -2.801  -0.119  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.168  -2.314  -0.686  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.836  -1.116  -0.762  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.259  -0.462   0.156  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.046  -2.443   0.396  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.288   0.435   2.129  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.216  -1.337   3.560  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.844   2.072   1.355  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.125   1.227   3.456  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.068  -1.178   1.297  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.905  -3.269   2.197  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.686  -5.151   0.838  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7    7   30
CONECT    7    8   39
CONECT    8    9    9   10
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   40
CONECT   13   14   15   15
CONECT   14   41
CONECT   15   16   17
CONECT   16   42
CONECT   17   18   29   29
CONECT   18   19
CONECT   19   20   27   43
CONECT   20   21
CONECT   21   22   23   44
CONECT   22   45   46   47
CONECT   23   24   25   48
CONECT   24   49
CONECT   25   26   27   50
CONECT   26   51
CONECT   27   28   52
CONECT   28   53
CONECT   29   30
CONECT   31   32   54
CONECT   32   33   33   55
CONECT   33   34
CONECT   34   56
END

HMDB0033650
     RDKit          3D
Estragonoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    5.8645   -3.2241   -2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -3.5789   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -2.9147   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -1.7149   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -1.0795   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    0.1962   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.8227   -1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    2.0296   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    2.5856   -3.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    2.6126   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    3.8018   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    4.5262   -3.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    4.3576   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    5.5579   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    3.6659   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    4.2183    0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    2.4835    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    1.7876    1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.8171    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.4212    1.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -1.4352    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -1.9509   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -0.9566    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -2.0651    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.0855    2.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -0.3822    3.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.2496    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.7889    3.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    1.9182   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    0.7902   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -1.6558    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.8486    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.4563    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134   -4.6628    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224   -3.9349   -2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -2.2134   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -3.3291   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -1.3248   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.3925   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    4.3524   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    6.0299   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    5.0691    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    0.6433    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.2962    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -2.8006   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.3137   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.1160   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -0.4624    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -2.4431    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    0.4347    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -1.3367    3.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441    2.0715    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    1.2267    3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -1.1783    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -3.2688    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -5.1507    0.8378 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  2  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  6  1  0
 29 10  1  0
 27 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.4029

Monoisotopic Molecular Weight

478.111126168

IUPAC Name

5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

181020-33-7

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C(OC3OC(C)C(O)C(O)C3O)=C2O1

InChI Identifier

InChI=1S/C22H22O12/c1-7-14(25)16(27)19(30)22(32-7)34-21-18(29)17(28)15(26)13-10(24)6-11(33-20(13)21)8-3-4-9(23)12(5-8)31-2/h3-7,14,16,19,22-23,25-30H,1-2H3

InChI Key

HOQOGRHHARLRBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glycosides

Alternative Parents

Substituents

Flavonoid-8-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033650)
Cytoplasm (HMDB: HMDB0033650)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033650)

Source

Exogenous

Food

Food (HMDB: HMDB0033650)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033650)

Not Available

Nutrient (HMDB: HMDB0033650)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 - 195 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	584.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.55 g/L	ALOGPS
logP	1.53	ALOGPS
logP	0.72	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.94 m³·mol⁻¹	ChemAxon
Polarizability	45.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.739	31661259
DarkChem	[M-H]-	209.877	31661259
DeepCCS	[M+H]+	200.407	30932474
DeepCCS	[M-H]-	198.012	30932474
DeepCCS	[M-2H]-	230.895	30932474
DeepCCS	[M+Na]+	206.32	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.0	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	207.3	32859911
AllCCS	[M+Na-2H]-	208.0	32859911
AllCCS	[M+HCOO]-	208.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estragonoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C(OC3OC(C)C(O)C(O)C3O)=C2O1	6103.8	Standard polar	33892256
Estragonoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C(OC3OC(C)C(O)C(O)C3O)=C2O1	4392.0	Standard non polar	33892256
Estragonoside	COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C(OC3OC(C)C(O)C(O)C3O)=C2O1	4524.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estragonoside,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4496.1	Semi standard non polar	33892256
Estragonoside,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4506.0	Semi standard non polar	33892256
Estragonoside,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4500.1	Semi standard non polar	33892256
Estragonoside,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4444.1	Semi standard non polar	33892256
Estragonoside,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4489.9	Semi standard non polar	33892256
Estragonoside,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4458.3	Semi standard non polar	33892256
Estragonoside,1TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4466.6	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4300.5	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4309.3	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4275.2	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4310.5	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4330.5	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4327.8	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4283.6	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4264.6	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4239.8	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4237.5	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4308.7	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4282.5	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4287.0	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4294.3	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4277.5	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4329.8	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4292.6	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4318.1	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4315.6	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4316.0	Semi standard non polar	33892256
Estragonoside,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4322.9	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4146.3	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4130.3	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4080.1	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4111.2	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4173.0	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4179.5	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4184.7	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4159.1	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4176.4	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4156.2	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4127.3	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4135.2	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4158.5	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4136.3	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4112.0	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4126.0	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4124.6	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4108.9	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4160.1	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4139.3	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4114.5	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4168.9	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4156.8	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4183.0	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4178.2	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4095.9	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4096.3	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4079.5	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4153.0	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4154.4	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4108.4	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4133.1	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4193.8	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4191.7	Semi standard non polar	33892256
Estragonoside,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4146.7	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4053.3	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4037.9	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4069.4	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4050.5	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4035.1	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4080.0	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4083.1	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4075.6	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4024.7	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4036.9	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4016.1	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4074.4	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4106.4	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4059.9	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4042.5	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4036.5	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4038.2	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4041.6	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4021.1	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4025.6	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4033.7	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4011.1	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4063.7	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4006.0	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	4026.6	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4042.1	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4013.7	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4053.1	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	4015.0	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4040.0	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4065.6	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4052.0	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4029.2	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4058.3	Semi standard non polar	33892256
Estragonoside,4TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4062.4	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4021.0	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4001.2	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4000.5	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4011.9	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	3976.9	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4024.1	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4010.7	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O	3985.3	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3981.9	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3959.5	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3985.9	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4000.5	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3975.6	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O	3976.6	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	3995.2	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4017.7	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4017.0	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	3994.4	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C	4005.4	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	4010.2	Semi standard non polar	33892256
Estragonoside,5TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C	3980.2	Semi standard non polar	33892256
Estragonoside,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4740.7	Semi standard non polar	33892256
Estragonoside,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4720.0	Semi standard non polar	33892256
Estragonoside,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4697.8	Semi standard non polar	33892256
Estragonoside,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4678.5	Semi standard non polar	33892256
Estragonoside,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4784.2	Semi standard non polar	33892256
Estragonoside,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4754.0	Semi standard non polar	33892256
Estragonoside,1TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4756.7	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4772.3	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4821.2	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4765.4	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4770.1	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4833.0	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4835.3	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4777.8	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4758.0	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4734.2	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4705.0	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4811.3	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4767.5	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4809.1	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4797.2	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4751.8	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4803.4	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4771.0	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4772.6	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4776.7	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4771.0	Semi standard non polar	33892256
Estragonoside,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4823.6	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4867.1	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4834.2	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4805.5	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4790.5	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4848.2	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4841.3	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4828.2	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O[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)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O	4825.4	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4875.4	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4867.9	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4823.2	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4867.2	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4874.5	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4854.3	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4822.3	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4897.3	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4881.6	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4864.5	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O	4865.1	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4848.3	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4814.2	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4916.4	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4890.0	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4911.2	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4893.7	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O	4803.1	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4788.9	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4773.4	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C(O)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O	4839.1	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4882.8	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4831.3	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C)C(O)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4862.4	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4904.8	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4900.1	Semi standard non polar	33892256
Estragonoside,3TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4856.1	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 - Estragonoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9101400000-b8daafcb550a9df0579d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (3 TMS) - 70eV, Positive	splash10-004i-8100009000-c920b565b202f244efe1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_3_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_3_27) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_3_28) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_4_31) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_4_32) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_4_33) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_5_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_5_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_5_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (TMS_5_21) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estragonoside GC-MS ("Estragonoside,2TMS,#12" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Estragonoside 10V, Positive-QTOF	splash10-003r-0009600000-a422f0d65fe6a9586931	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 20V, Positive-QTOF	splash10-001i-0109000000-c54df8edad8bcbadd133	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 40V, Positive-QTOF	splash10-014i-2639000000-4548595734baa9f8dba9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 10V, Negative-QTOF	splash10-0059-2106900000-c46db1591354e3fe60cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 20V, Negative-QTOF	splash10-00lr-1219200000-68f3a3847e1651996b15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 40V, Negative-QTOF	splash10-01c0-5259000000-4371eddb63671fc6fbcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 10V, Negative-QTOF	splash10-004i-0000900000-2055daa3382fd02da593	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 20V, Negative-QTOF	splash10-004i-0000900000-ed50fe21b91d5e47a3f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 40V, Negative-QTOF	splash10-002r-0955500000-423bdd0f2a6811b28879	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 10V, Positive-QTOF	splash10-004i-0000900000-09b9d71f10bec0f8414f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 20V, Positive-QTOF	splash10-004i-0000900000-09b9d71f10bec0f8414f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estragonoside 40V, Positive-QTOF	splash10-003r-0419700000-71cf60c6aea6de835701	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011752

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

131751472

PDB ID

Not Available

ChEBI ID

168001

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1837391

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 Estragonoside (HMDB0033650)

MOL for HMDB0033650 (Estragonoside)

3D MOL for HMDB0033650 (Estragonoside)

3D SDF for HMDB0033650 (Estragonoside)

3D-SDF for HMDB0033650 (Estragonoside)

PDB for HMDB0033650 (Estragonoside)

3D PDB for HMDB0033650 (Estragonoside)

SMILES for HMDB0033650 (Estragonoside)

INCHI for HMDB0033650 (Estragonoside)

Structure for HMDB0033650 (Estragonoside)

3D Structure for HMDB0033650 (Estragonoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra