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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:05 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029549

Secondary Accession Numbers

HMDB29549

Metabolite Identification

Common Name

Eleutheroside B1

Description

Eleutheroside B1 belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Eleutheroside B1 has been detected, but not quantified in, several different foods, such as red tea, potatos (Solanum tuberosum), teas (Camellia sinensis), green tea, and black tea. This could make eleutheroside B1 a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Eleutheroside B1.

Structure

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


  Mrv0541 02241216002D          

 27 29  0  0  0  0            999 V2000
    2.1437   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0029549
     RDKit          3D
Eleutheroside B1
 47 49  0  0  0  0  0  0  0  0999 V2000
    1.0513   -2.6572   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.5004   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.9295   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -1.4717   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.8901    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4256    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.7820    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.3441    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    0.9397    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    0.8201    1.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    0.2326    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    0.7591    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.8864    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    3.2034    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.2121   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    0.7161   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    0.3499    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -0.2613   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.9570    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -1.7055   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376   -0.8235   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472    0.0088    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.1989    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    1.4199    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    2.3344    1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    1.5821    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.7056   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -2.9938   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.3902   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -3.4503   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -2.3686   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -2.3119   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.1612    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    3.7916    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    3.7187    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    3.2921   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -0.3985    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -1.7157    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -2.3793   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -2.3401   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -1.2042   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -0.1373    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -0.8645    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    1.6037   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    3.1066    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    1.7485    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    2.5428   -0.9787 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15  3  1  0
 26 17  1  0
 11  5  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END


  Mrv0541 02241216002D          

 27 29  0  0  0  0            999 V2000
    2.1437   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029549

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3

> <INCHI_KEY>
IKUQEFGEUOOPGY-UHFFFAOYSA-N

> <FORMULA>
C17H20O10

> <MOLECULAR_WEIGHT>
384.3347

> <EXACT_MASS>
384.10564686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.355003778088786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.1036163309999996

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1959949620177

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199885200112035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092366246238

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
88.60029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029549
     RDKit          3D
Eleutheroside B1
 47 49  0  0  0  0  0  0  0  0999 V2000
    1.0513   -2.6572   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.5004   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.9295   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -1.4717   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.8901    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4256    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.7820    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.3441    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    0.9397    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    0.8201    1.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    0.2326    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    0.7591    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.8864    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    3.2034    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.2121   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    0.7161   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    0.3499    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -0.2613   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.9570    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -1.7055   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376   -0.8235   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472    0.0088    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.1989    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    1.4199    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    2.3344    1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    1.5821    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.7056   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -2.9938   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.3902   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -3.4503   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -2.3686   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -2.3119   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.1612    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    3.7916    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    3.7187    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    3.2921   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -0.3985    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -1.7157    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -2.3793   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -2.3401   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -1.2042   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -0.1373    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -0.8645    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    1.6037   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    3.1066    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    1.7485    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    2.5428   -0.9787 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15  3  1  0
 26 17  1  0
 11  5  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.002  -1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.335  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.002   3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.336   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.002  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.002  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.336   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.332   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.332  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.332  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.335   3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8   21    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    9   14   16                                                  
CONECT   16   15   17   27                                                  
CONECT   17   11   16   18                                                  
CONECT   18   17                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21    8   20   22                                                  
CONECT   22    2   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25                                                            
CONECT   27   16                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0029549
HETATM    1  C1  UNL     1       1.051  -2.657  -2.657  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.652  -1.500  -1.949  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.552  -0.929  -1.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.814  -1.472  -0.856  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.692  -0.890   0.034  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.950  -1.426   0.237  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.758  -0.782   1.141  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.366   0.344   1.829  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.096   0.940   2.657  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.153   0.820   1.601  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.356   0.233   0.747  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.098   0.759   0.536  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.732   1.886   1.238  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.924   3.203   0.827  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.191   0.212  -0.341  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.072   0.716  -0.571  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.226   0.350   0.138  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.117  -0.261  -0.775  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.039  -0.957   0.039  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.963  -1.705  -0.872  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.638  -0.823  -1.712  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.747   0.009   0.940  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.113  -0.199   0.967  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.388   1.420   0.546  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.010   2.334   1.392  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.883   1.582   0.709  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.474   2.706  -0.040  1.00  0.00           O  
HETATM   28  H1  UNL     1       0.298  -2.994  -3.376  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.018  -2.390  -3.161  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.269  -3.450  -1.885  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.102  -2.369  -1.416  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.243  -2.312  -0.312  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.748  -1.161   1.334  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.566   3.792   1.535  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.921   3.719   0.855  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.367   3.292  -0.170  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.052  -0.398   0.925  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.444  -1.716   0.621  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.633  -2.379  -0.329  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.328  -2.340  -1.535  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.843  -1.204  -2.593  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.343  -0.137   1.977  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.293  -0.864   1.694  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.605   1.604  -0.524  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.318   3.107   0.818  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.650   1.749   1.772  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.739   2.543  -0.979  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   31
CONECT    5    6   11   11
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   34   35   36
CONECT   15   16
CONECT   16   17
CONECT   17   18   26   37
CONECT   18   19
CONECT   19   20   22   38
CONECT   20   21   39   40
CONECT   21   41
CONECT   22   23   24   42
CONECT   23   43
CONECT   24   25   26   44
CONECT   25   45
CONECT   26   27   46
CONECT   27   47
END

HMDB0029549
     RDKit          3D
Eleutheroside B1
 47 49  0  0  0  0  0  0  0  0999 V2000
    1.0513   -2.6572   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.5004   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.9295   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -1.4717   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -0.8901    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4256    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.7820    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.3441    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    0.9397    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    0.8201    1.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    0.2326    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    0.7591    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.8864    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    3.2034    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.2121   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    0.7161   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264    0.3499    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -0.2613   -0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.9570    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -1.7055   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376   -0.8235   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472    0.0088    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.1989    0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    1.4199    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    2.3344    1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    1.5821    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.7056   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -2.9938   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.3902   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -3.4503   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -2.3686   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -2.3119   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.1612    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    3.7916    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    3.7187    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    3.2921   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -0.3985    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -1.7157    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -2.3793   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -2.3401   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -1.2042   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -0.1373    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -0.8645    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    1.6037   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    3.1066    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    1.7485    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    2.5428   -0.9787 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15  3  1  0
 26 17  1  0
 11  5  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₀O₁₀

Average Molecular Weight

384.3347

Monoisotopic Molecular Weight

384.10564686

IUPAC Name

6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

Traditional Name

6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

CAS Registry Number

16845-16-2

SMILES

COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3

InChI Key

IKUQEFGEUOOPGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029549)
Cytoplasm (HMDB: HMDB0029549)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029549)

Source

Endogenous

Endogenous (HMDB: HMDB0029549)

Plant

Plant (HMDB: HMDB0029549)

Exogenous

Food

Food (HMDB: HMDB0029549)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Not Available

androgenic (HMDB: HMDB0029549)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	80150 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	4.98 g/L	ALOGPS
logP	-0.37	ALOGPS
logP	-1.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.6 m³·mol⁻¹	ChemAxon
Polarizability	36.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	187.175	31661259
DarkChem	[M-H]-	187.325	31661259
DeepCCS	[M+H]+	183.843	30932474
DeepCCS	[M-H]-	181.485	30932474
DeepCCS	[M-2H]-	215.573	30932474
DeepCCS	[M+Na]+	190.801	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	185.7	32859911
AllCCS	[M+Na-2H]-	185.8	32859911
AllCCS	[M+HCOO]-	186.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eleutheroside B1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O	4072.0	Standard polar	33892256
Eleutheroside B1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O	3131.9	Standard non polar	33892256
Eleutheroside B1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O	3445.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eleutheroside B1,1TMS,isomer #1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3253.6	Semi standard non polar	33892256
Eleutheroside B1,1TMS,isomer #2	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3246.1	Semi standard non polar	33892256
Eleutheroside B1,1TMS,isomer #3	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3245.9	Semi standard non polar	33892256
Eleutheroside B1,1TMS,isomer #4	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3250.2	Semi standard non polar	33892256
Eleutheroside B1,2TMS,isomer #1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3149.9	Semi standard non polar	33892256
Eleutheroside B1,2TMS,isomer #2	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3171.0	Semi standard non polar	33892256
Eleutheroside B1,2TMS,isomer #3	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3145.7	Semi standard non polar	33892256
Eleutheroside B1,2TMS,isomer #4	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3145.8	Semi standard non polar	33892256
Eleutheroside B1,2TMS,isomer #5	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3139.5	Semi standard non polar	33892256
Eleutheroside B1,2TMS,isomer #6	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3149.6	Semi standard non polar	33892256
Eleutheroside B1,3TMS,isomer #1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3108.1	Semi standard non polar	33892256
Eleutheroside B1,3TMS,isomer #2	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3114.3	Semi standard non polar	33892256
Eleutheroside B1,3TMS,isomer #3	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3095.9	Semi standard non polar	33892256
Eleutheroside B1,3TMS,isomer #4	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3101.1	Semi standard non polar	33892256
Eleutheroside B1,4TMS,isomer #1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3096.2	Semi standard non polar	33892256
Eleutheroside B1,1TBDMS,isomer #1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3492.5	Semi standard non polar	33892256
Eleutheroside B1,1TBDMS,isomer #2	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3525.7	Semi standard non polar	33892256
Eleutheroside B1,1TBDMS,isomer #3	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3518.7	Semi standard non polar	33892256
Eleutheroside B1,1TBDMS,isomer #4	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3522.5	Semi standard non polar	33892256
Eleutheroside B1,2TBDMS,isomer #1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3670.8	Semi standard non polar	33892256
Eleutheroside B1,2TBDMS,isomer #2	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3676.8	Semi standard non polar	33892256
Eleutheroside B1,2TBDMS,isomer #3	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3663.2	Semi standard non polar	33892256
Eleutheroside B1,2TBDMS,isomer #4	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3677.3	Semi standard non polar	33892256
Eleutheroside B1,2TBDMS,isomer #5	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3688.1	Semi standard non polar	33892256
Eleutheroside B1,2TBDMS,isomer #6	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3692.4	Semi standard non polar	33892256
Eleutheroside B1,3TBDMS,isomer #1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[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	3820.7	Semi standard non polar	33892256
Eleutheroside B1,3TBDMS,isomer #2	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[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	3842.9	Semi standard non polar	33892256
Eleutheroside B1,3TBDMS,isomer #3	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[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	3804.4	Semi standard non polar	33892256
Eleutheroside B1,3TBDMS,isomer #4	COC1=CC2=C(OC(=O)C=C2)C(OC)=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	3805.8	Semi standard non polar	33892256
Eleutheroside B1,4TBDMS,isomer #1	COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO[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[Si](C)(C)C(C)(C)C	4004.8	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 - Eleutheroside B1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l6r-9348000000-3e4ec651d32c071203d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eleutheroside B1 GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-1121129000-48812190ae92d411a7e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eleutheroside B1 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 - Eleutheroside B1 10V, Positive-QTOF	splash10-00dr-0198000000-e5fe77a71353dc032956	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 20V, Positive-QTOF	splash10-00di-0191000000-4aeefbc2baf9227cb84f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 40V, Positive-QTOF	splash10-0a4i-1290000000-ae981a97fc246f4b105c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 10V, Negative-QTOF	splash10-0089-1149000000-0fb42fa3401419a51851	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 20V, Negative-QTOF	splash10-05fr-1393000000-8aa1e684d7db8899c4d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 40V, Negative-QTOF	splash10-0a4i-4980000000-82c17e966f293d51a449	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 10V, Negative-QTOF	splash10-001i-0019000000-eada3d85ad130a1f82b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 20V, Negative-QTOF	splash10-0a4i-2269000000-9d0e5a660890a83f174a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 40V, Negative-QTOF	splash10-0a4i-2492000000-12ba5f91088080be0499	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 10V, Positive-QTOF	splash10-00di-0090000000-0dd74805f9f7053b15e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 20V, Positive-QTOF	splash10-00di-0691000000-733fb07042f2b1699557	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleutheroside B1 40V, Positive-QTOF	splash10-059j-8392000000-66ae5fc5f89994096702	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB000694

KNApSAcK ID

C00053010

Chemspider ID

21762963

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12302276

PDB ID

Not Available

ChEBI ID

172617

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810391

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 Eleutheroside B1 (HMDB0029549)

MOL for HMDB0029549 (Eleutheroside B1)

3D MOL for HMDB0029549 (Eleutheroside B1)

3D SDF for HMDB0029549 (Eleutheroside B1)

3D-SDF for HMDB0029549 (Eleutheroside B1)

PDB for HMDB0029549 (Eleutheroside B1)

3D PDB for HMDB0029549 (Eleutheroside B1)

SMILES for HMDB0029549 (Eleutheroside B1)

INCHI for HMDB0029549 (Eleutheroside B1)

Structure for HMDB0029549 (Eleutheroside B1)

3D Structure for HMDB0029549 (Eleutheroside B1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra