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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:28 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030055

Secondary Accession Numbers

HMDB30055

Metabolite Identification

Common Name

Taraxacoside

Description

Taraxacoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Taraxacoside has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), green tea, herbal tea, red tea, and arabica coffees (Coffea arabica). This could make taraxacoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Taraxacoside.

Structure

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


  Mrv0541 05061304592D          

 28 30  0  0  0  0            999 V2000
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   10.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 13  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
M  END

HMDB0030055
     RDKit          3D
Taraxacoside
 50 52  0  0  0  0  0  0  0  0999 V2000
   -7.5226    2.7028    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337    1.8852    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    1.2628   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044    0.7258    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.4527    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.3977    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -1.3874    0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -1.4717    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -2.8954    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.9518    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -0.4745   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.8948   -0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.1688   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.9099    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.6844   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.2512   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.2827   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.1393   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.9849    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    2.8626    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.9529    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.0915    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.3548   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.0462   -2.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -0.7501   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -0.0177   -2.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.4687    2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909    1.4345    2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    0.4674   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    2.0414   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.5147    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.5624    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.2601    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -3.5919    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -3.2901   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -3.6966    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.5008    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7391   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -1.7023   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    1.4622   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    2.9373   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5605    2.6611    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    0.8114    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -0.6986    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    0.7396   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -1.4845   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -1.8282   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.5140   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.6490    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -0.5485    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 28  2  1  0
 25  6  1  0
 22 16  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
M  END


  Mrv0541 05061304592D          

 28 30  0  0  0  0            999 V2000
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   10.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 13  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030055

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c19-7-12-17(28-14(22)5-9-1-3-10(20)4-2-9)15(23)16(24)18(27-12)26-11-6-13(21)25-8-11/h1-4,11-12,15-20,23-24H,5-8H2

> <INCHI_KEY>
ZNBBYALXAQXHJE-UHFFFAOYSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59893970264943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-oxooxolan-3-yl)oxy]oxan-3-yl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.5683805786666667

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.269665085848485

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495691103828117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981800323193845

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
89.78319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-oxooxolan-3-yl)oxy]oxan-3-yl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030055
     RDKit          3D
Taraxacoside
 50 52  0  0  0  0  0  0  0  0999 V2000
   -7.5226    2.7028    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337    1.8852    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    1.2628   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044    0.7258    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.4527    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.3977    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -1.3874    0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -1.4717    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -2.8954    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.9518    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -0.4745   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.8948   -0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.1688   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.9099    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.6844   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.2512   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.2827   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.1393   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.9849    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    2.8626    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.9529    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.0915    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.3548   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.0462   -2.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -0.7501   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -0.0177   -2.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.4687    2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909    1.4345    2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    0.4674   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    2.0414   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.5147    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.5624    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.2601    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -3.5919    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -3.2901   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -3.6966    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.5008    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7391   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -1.7023   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    1.4622   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    2.9373   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5605    2.6611    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    0.8114    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -0.6986    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    0.7396   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -1.4845   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -1.8282   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.5140   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.6490    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -0.5485    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 28  2  1  0
 25  6  1  0
 22 16  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  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      -1.533  15.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.200  15.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.533  17.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.200  17.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.866  13.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.048   5.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.135  12.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.556   5.680   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.866  15.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.866  18.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.135  11.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.572   4.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.533  12.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.199   8.895   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.135   8.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.199  10.435   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.468   8.895   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.468  13.515   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.866  19.675   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.477   2.969   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.199  13.515   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.533   8.125   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.135   6.585   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.032   4.215   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.802   8.125   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.468  10.435   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.533  11.205   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    9   14                                                       
CONECT    6   11   13                                                       
CONECT    7   12   19                                                       
CONECT    8   11   25                                                       
CONECT    9    1    2    5                                                  
CONECT   10    3    4   20                                                  
CONECT   11    6    8   26                                                  
CONECT   12    7   17   27                                                  
CONECT   13    6   21   25                                                  
CONECT   14    5   22   28                                                  
CONECT   15   16   17   23                                                  
CONECT   16   15   18   24                                                  
CONECT   17   12   15   28                                                  
CONECT   18   16   26   27                                                  
CONECT   19    7                                                            
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25    8   13                                                       
CONECT   26   11   18                                                       
CONECT   27   12   18                                                       
CONECT   28   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0030055
HETATM    1  O1  UNL     1      -7.523   2.703   0.479  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.634   1.885   0.789  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.692   1.263  -0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.604   0.726   0.722  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.054  -0.453   0.244  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.676  -0.398   0.101  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.083  -1.387   0.890  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.729  -1.472   0.678  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.294  -2.895   0.334  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.076  -2.952   0.124  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.176  -0.475  -0.285  1.00  0.00           C  
HETATM   12  O5  UNL     1       1.154  -0.895  -0.610  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.260  -0.169  -0.270  1.00  0.00           C  
HETATM   14  O6  UNL     1       2.109   0.910   0.351  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.598  -0.684  -0.650  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.637   0.251  -0.187  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.076   1.283  -0.980  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.049   2.139  -0.516  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.602   1.985   0.742  1.00  0.00           C  
HETATM   20  O7  UNL     1       7.584   2.863   1.190  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.168   0.953   1.545  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.183   0.091   1.068  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.928  -0.355  -1.565  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.343  -1.046  -2.617  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.362  -0.750  -1.338  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.241  -0.018  -2.133  1.00  0.00           O  
HETATM   27  C18 UNL     1      -5.338   0.469   2.028  1.00  0.00           C  
HETATM   28  O10 UNL     1      -6.391   1.435   2.074  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.231   0.467  -0.721  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.344   2.041  -0.852  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.866   1.515   0.912  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.232   0.562   0.386  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.235  -1.260   1.674  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.515  -3.592   1.168  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.848  -3.290  -0.546  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.511  -3.697   0.601  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.073   0.501   0.262  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.630  -0.739  -1.769  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.719  -1.702  -0.241  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.689   1.462  -1.973  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.381   2.937  -1.145  1.00  0.00           H  
HETATM   42  H14 UNL     1       8.560   2.661   1.017  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.582   0.811   2.527  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.874  -0.699   1.724  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.948   0.740  -1.841  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.091  -1.485  -3.116  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.477  -1.828  -1.529  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.015  -0.514  -2.441  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.703   0.649   2.896  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.799  -0.549   2.025  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   28
CONECT    3    4   29   30
CONECT    4    5   27   31
CONECT    5    6
CONECT    6    7   25   32
CONECT    7    8
CONECT    8    9   11   33
CONECT    9   10   34   35
CONECT   10   36
CONECT   11   12   23   37
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   38   39
CONECT   16   17   17   22
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   47
CONECT   26   48
CONECT   27   28   49   50
END

HMDB0030055
     RDKit          3D
Taraxacoside
 50 52  0  0  0  0  0  0  0  0999 V2000
   -7.5226    2.7028    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337    1.8852    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    1.2628   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044    0.7258    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.4527    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.3977    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -1.3874    0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -1.4717    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -2.8954    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.9518    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -0.4745   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.8948   -0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.1688   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.9099    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.6844   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.2512   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.2827   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.1393   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.9849    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    2.8626    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.9529    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.0915    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.3548   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.0462   -2.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -0.7501   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -0.0177   -2.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.4687    2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909    1.4345    2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    0.4674   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    2.0414   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.5147    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.5624    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.2601    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -3.5919    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -3.2901   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -3.6966    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.5008    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7391   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -1.7023   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    1.4622   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    2.9373   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5605    2.6611    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    0.8114    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -0.6986    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    0.7396   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -1.4845   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -1.8282   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.5140   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    0.6490    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -0.5485    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 28  2  1  0
 25  6  1  0
 22 16  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,5-Dihydroxy-2-(hydroxymethyl)-6-[(5-oxooxolan-3-yl)oxy]oxan-3-yl 2-(4-hydroxyphenyl)acetic acid	HMDB

Chemical Formula

C₁₈H₂₂O₁₀

Average Molecular Weight

398.3613

Monoisotopic Molecular Weight

398.121296924

IUPAC Name

4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-oxooxolan-3-yl)oxy]oxan-3-yl 2-(4-hydroxyphenyl)acetate

Traditional Name

4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-oxooxolan-3-yl)oxy]oxan-3-yl 2-(4-hydroxyphenyl)acetate

CAS Registry Number

98449-40-2

SMILES

OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H22O10/c19-7-12-17(28-14(22)5-9-1-3-10(20)4-2-9)15(23)16(24)18(27-12)26-11-6-13(21)25-8-11/h1-4,11-12,15-20,23-24H,5-8H2

InChI Key

ZNBBYALXAQXHJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030055)
Cytoplasm (HMDB: HMDB0030055)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030055)

Source

Endogenous

Endogenous (HMDB: HMDB0030055)

Plant

Plant (HMDB: HMDB0030055)
Coffea (HMDB: HMDB0030055)

Exogenous

Food

Food (HMDB: HMDB0030055)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Beverages (FooDB: FOOD00870)

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 180 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	166800 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	6.1 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-0.57	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.78 m³·mol⁻¹	ChemAxon
Polarizability	38.6 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.319	31661259
DarkChem	[M-H]-	186.537	31661259
DeepCCS	[M+H]+	190.041	30932474
DeepCCS	[M-H]-	187.575	30932474
DeepCCS	[M-2H]-	221.974	30932474
DeepCCS	[M+Na]+	197.77	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	188.9	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	187.0	32859911
AllCCS	[M+Na-2H]-	187.2	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taraxacoside	OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1	4280.7	Standard polar	33892256
Taraxacoside	OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1	3190.2	Standard non polar	33892256
Taraxacoside	OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1	3543.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taraxacoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1	3427.8	Semi standard non polar	33892256
Taraxacoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2COC(=O)C2)OC(CO)C(OC(=O)CC2=CC=C(O)C=C2)C1O	3370.5	Semi standard non polar	33892256
Taraxacoside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(OC2COC(=O)C2)OC(CO)C1OC(=O)CC1=CC=C(O)C=C1	3371.0	Semi standard non polar	33892256
Taraxacoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(=O)OC2C(CO)OC(OC3COC(=O)C3)C(O)C2O)C=C1	3437.0	Semi standard non polar	33892256
Taraxacoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C(O)C1OC(=O)CC1=CC=C(O)C=C1	3371.8	Semi standard non polar	33892256
Taraxacoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O[Si](C)(C)C)C1OC(=O)CC1=CC=C(O)C=C1	3366.5	Semi standard non polar	33892256
Taraxacoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O[Si](C)(C)C)C=C1	3418.7	Semi standard non polar	33892256
Taraxacoside,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(=O)OC2C(CO)OC(OC3COC(=O)C3)C(O[Si](C)(C)C)C2O)C=C1	3393.2	Semi standard non polar	33892256
Taraxacoside,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2COC(=O)C2)OC(CO)C(OC(=O)CC2=CC=C(O)C=C2)C1O[Si](C)(C)C	3365.4	Semi standard non polar	33892256
Taraxacoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(=O)OC2C(CO)OC(OC3COC(=O)C3)C(O)C2O[Si](C)(C)C)C=C1	3393.7	Semi standard non polar	33892256
Taraxacoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)CC1=CC=C(O)C=C1	3315.5	Semi standard non polar	33892256
Taraxacoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C(O)C1OC(=O)CC1=CC=C(O[Si](C)(C)C)C=C1	3374.2	Semi standard non polar	33892256
Taraxacoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O[Si](C)(C)C)C1OC(=O)CC1=CC=C(O[Si](C)(C)C)C=C1	3374.3	Semi standard non polar	33892256
Taraxacoside,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(=O)OC2C(CO)OC(OC3COC(=O)C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3356.8	Semi standard non polar	33892256
Taraxacoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)CC1=CC=C(O[Si](C)(C)C)C=C1	3287.3	Semi standard non polar	33892256
Taraxacoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1	3663.7	Semi standard non polar	33892256
Taraxacoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2COC(=O)C2)OC(CO)C(OC(=O)CC2=CC=C(O)C=C2)C1O	3643.1	Semi standard non polar	33892256
Taraxacoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2COC(=O)C2)OC(CO)C1OC(=O)CC1=CC=C(O)C=C1	3643.4	Semi standard non polar	33892256
Taraxacoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OC2C(CO)OC(OC3COC(=O)C3)C(O)C2O)C=C1	3682.2	Semi standard non polar	33892256
Taraxacoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)CC1=CC=C(O)C=C1	3861.6	Semi standard non polar	33892256
Taraxacoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)CC1=CC=C(O)C=C1	3860.2	Semi standard non polar	33892256
Taraxacoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3885.2	Semi standard non polar	33892256
Taraxacoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OC2C(CO)OC(OC3COC(=O)C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3896.9	Semi standard non polar	33892256
Taraxacoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2COC(=O)C2)OC(CO)C(OC(=O)CC2=CC=C(O)C=C2)C1O[Si](C)(C)C(C)(C)C	3853.5	Semi standard non polar	33892256
Taraxacoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OC2C(CO)OC(OC3COC(=O)C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3894.3	Semi standard non polar	33892256
Taraxacoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)CC1=CC=C(O)C=C1	3997.6	Semi standard non polar	33892256
Taraxacoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4102.4	Semi standard non polar	33892256
Taraxacoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4097.2	Semi standard non polar	33892256
Taraxacoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OC2C(CO)OC(OC3COC(=O)C3)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4084.4	Semi standard non polar	33892256
Taraxacoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4219.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Taraxacoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1921000000-407acb2048fb90a97898	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taraxacoside GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1900001000-d212ea9ddc067f6e6b05	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taraxacoside 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 - Taraxacoside 10V, Positive-QTOF	splash10-0f7a-5935000000-149a338adca34d4ad023	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 20V, Positive-QTOF	splash10-0f79-6910000000-f4dc1fa3633467f052a6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 40V, Positive-QTOF	splash10-0f79-9800000000-9fde41d6bbab8403931c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 10V, Negative-QTOF	splash10-0gvk-2859000000-ddbf4b0d4ac30705f92f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 20V, Negative-QTOF	splash10-0zfr-6921000000-37b1d60d4894de52fd02	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 40V, Negative-QTOF	splash10-0pb9-8910000000-240be20427da94b4b240	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 10V, Negative-QTOF	splash10-0532-0955000000-5a50bc650c31f8152071	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 20V, Negative-QTOF	splash10-0a5a-3942000000-1551484d48a3dd109b9e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 40V, Negative-QTOF	splash10-0pvl-9311000000-2efbe079f28ac7fc9283	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 10V, Positive-QTOF	splash10-0002-1429000000-c7a226c8964b7e6d9e9c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 20V, Positive-QTOF	splash10-0pbj-4839000000-c4183786a6598d5fbfab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacoside 40V, Positive-QTOF	splash10-0553-9420000000-54c093ce9b87c6c6907b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB001362

KNApSAcK ID

C00058291

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Taraxacoside

METLIN ID

Not Available

PubChem Compound

131750952

PDB ID

Not Available

ChEBI ID

168895

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813371

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 Taraxacoside (HMDB0030055)

MOL for HMDB0030055 (Taraxacoside)

3D MOL for HMDB0030055 (Taraxacoside)

3D SDF for HMDB0030055 (Taraxacoside)

3D-SDF for HMDB0030055 (Taraxacoside)

PDB for HMDB0030055 (Taraxacoside)

3D PDB for HMDB0030055 (Taraxacoside)

SMILES for HMDB0030055 (Taraxacoside)

INCHI for HMDB0030055 (Taraxacoside)

Structure for HMDB0030055 (Taraxacoside)

3D Structure for HMDB0030055 (Taraxacoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra