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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:37:14 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035610

Secondary Accession Numbers

HMDB35610

Metabolite Identification

Common Name

Taraxacolide 1-O-b-D-glucopyranoside

Description

Taraxacolide 1-O-b-D-glucopyranoside belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Based on a literature review a small amount of articles have been published on Taraxacolide 1-O-b-D-glucopyranoside.

Structure

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

  Mrv0541 05061308352D          

 30 33  0  0  0  0            999 V2000
    4.2295    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    3.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    1.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    2.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
M  END

HMDB0035610
     RDKit          3D
Taraxacolide 1-O-b-D-glucopyranoside
 62 65  0  0  0  0  0  0  0  0999 V2000
    4.2845    1.1354    2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    1.6117    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    1.4639    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    2.3611   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    0.2169   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -0.4059    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.6264    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    1.2303    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.3613   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    0.0369   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2231   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -0.4332   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -0.4748   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    0.3812   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    1.2586    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.5038    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    2.4300    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    1.6916    2.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    0.2691    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    0.5618    1.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.8941    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -1.5370    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.2916   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.2381   -2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.7802   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -2.6899   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -3.9112   -1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -2.1983   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.2302   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.9612   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.0795    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    1.7125    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    1.1834    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.6512    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.2465    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    0.1482    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.5765    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    2.2613    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    1.9354   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    1.9996   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -0.3822   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.2948   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -0.0314   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    0.3329   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.0019   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    2.0742   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.5844    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    3.3742    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.3655    3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.0202    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531    0.4221    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -1.5783    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -1.7999   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.4913   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -1.0503   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.2603   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -1.7160   -3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -2.0071   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -4.2359   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -3.1313    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -3.1406   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -1.2463    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
  7  2  1  0
 30 10  1  0
 30  6  1  0
 23 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
M  END

  Mrv0541 05061308352D          

 30 33  0  0  0  0            999 V2000
    4.2295    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    3.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    1.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    2.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035610

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CCC3(C)C(CC(=O)C(C)C3C2OC1=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O9/c1-8-10-4-5-21(3)13(6-11(23)9(2)14(21)18(10)30-19(8)27)29-20-17(26)16(25)15(24)12(7-22)28-20/h8-10,12-18,20,22,24-26H,4-7H2,1-3H3

> <INCHI_KEY>
ZNBJBJUEJZNPLD-UHFFFAOYSA-N

> <FORMULA>
C21H32O9

> <MOLECULAR_WEIGHT>
428.4734

> <EXACT_MASS>
428.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8578394589492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5a,9-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydronaphtho[1,2-b]furan-2,8-dione

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.12706963733333354

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200068733741922

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210530307000356

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835454267677

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
100.98159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5a,9-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3H-naphtho[1,2-b]furan-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035610
     RDKit          3D
Taraxacolide 1-O-b-D-glucopyranoside
 62 65  0  0  0  0  0  0  0  0999 V2000
    4.2845    1.1354    2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    1.6117    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    1.4639    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    2.3611   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    0.2169   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -0.4059    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.6264    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    1.2303    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.3613   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    0.0369   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2231   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -0.4332   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -0.4748   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    0.3812   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    1.2586    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.5038    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    2.4300    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    1.6916    2.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    0.2691    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    0.5618    1.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.8941    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -1.5370    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.2916   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.2381   -2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.7802   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -2.6899   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -3.9112   -1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -2.1983   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.2302   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.9612   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.0795    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    1.7125    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    1.1834    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.6512    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.2465    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    0.1482    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.5765    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    2.2613    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    1.9354   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    1.9996   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -0.3822   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.2948   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -0.0314   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    0.3329   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.0019   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    2.0742   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.5844    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    3.3742    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.3655    3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.0202    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531    0.4221    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -1.5783    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -1.7999   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.4913   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -1.0503   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.2603   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -1.7160   -3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -2.0071   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -4.2359   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -3.1313    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -3.1406   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -1.2463    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
  7  2  1  0
 30 10  1  0
 30  6  1  0
 23 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  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       7.895   2.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.790  -1.944   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.417   3.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.657   6.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.719   1.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.062  -0.587   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.929   4.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.740   3.628   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.012   2.271   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.473   2.223   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.662   3.532   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.196   6.343   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.289  -1.848   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.279   3.677   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.823   0.962   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.745   0.866   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.141  -0.731   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.390   4.889   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.122   3.484   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.406  -0.502   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   21                                                            
CONECT    4    5   10                                                       
CONECT    5    4   21                                                       
CONECT    6   11   13                                                       
CONECT    7   12   22                                                       
CONECT    8    1   10   19                                                  
CONECT    9    2   11   14                                                  
CONECT   10    4    8   18                                                  
CONECT   11    6    9   23                                                  
CONECT   12    7   15   28                                                  
CONECT   13    6   21   29                                                  
CONECT   14    9   18   21                                                  
CONECT   15   12   16   24                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   20   26                                                  
CONECT   18   10   14   30                                                  
CONECT   19    8   27   30                                                  
CONECT   20   17   28   29                                                  
CONECT   21    3    5   13   14                                             
CONECT   22    7                                                            
CONECT   23   11                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   19                                                            
CONECT   28   12   20                                                       
CONECT   29   13   20                                                       
CONECT   30   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0035610
HETATM    1  C1  UNL     1       4.285   1.135   2.783  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.380   1.612   1.661  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.150   1.464   0.397  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.913   2.361  -0.072  1.00  0.00           O  
HETATM    5  O2  UNL     1       3.856   0.217  -0.097  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.819  -0.406   0.588  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.267   0.626   1.523  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.997   1.230   0.961  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.069   1.361  -0.547  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.168   0.037  -1.241  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.038   0.223  -2.467  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.185  -0.433  -1.756  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.152  -0.475  -0.805  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.215   0.381  -0.980  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.211   1.259   0.089  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.430   1.504   0.647  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.180   2.430   1.850  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.320   1.692   2.695  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.087   0.269   1.247  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.455   0.562   1.389  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.956  -0.894   0.290  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.168  -1.537   0.112  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.551  -0.292  -1.048  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.649  -1.238  -2.056  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.046  -1.780  -2.395  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.872  -2.690  -1.698  1.00  0.00           C  
HETATM   27  O9  UNL     1       0.669  -3.911  -1.635  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.108  -2.198  -1.024  1.00  0.00           C  
HETATM   29  C20 UNL     1       2.675  -3.230  -0.076  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.736  -0.961  -0.271  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.534   0.079   2.590  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.219   1.712   2.818  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.793   1.183   3.766  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.033   2.651   1.822  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.254  -1.246   1.173  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.083   0.148   2.506  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.165   0.577   1.293  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.920   2.261   1.364  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.018   1.935  -0.751  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.252   2.000  -0.884  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.698  -0.382  -3.330  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.929   1.295  -2.808  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.091  -0.031  -2.292  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.460   0.333  -2.541  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.118   1.002  -1.911  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.134   2.074  -0.002  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.106   2.584   2.433  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.725   3.374   1.545  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.767   1.365   3.493  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.625   0.020   2.217  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.953   0.422   0.568  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.145  -1.578   0.600  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.347  -1.800  -0.819  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.305   0.491  -1.276  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.097  -1.050  -2.837  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.069  -2.260  -2.353  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.165  -1.716  -3.503  1.00  0.00           H  
HETATM   58  H28 UNL     1       2.884  -2.007  -1.796  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.444  -4.236  -0.451  1.00  0.00           H  
HETATM   60  H30 UNL     1       2.297  -3.131   0.954  1.00  0.00           H  
HETATM   61  H31 UNL     1       3.786  -3.141  -0.065  1.00  0.00           H  
HETATM   62  H32 UNL     1       0.886  -1.246   0.416  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    7   34
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   30   35
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   12   30
CONECT   11   41   42   43
CONECT   12   13   25   44
CONECT   13   14
CONECT   14   15   23   45
CONECT   15   16
CONECT   16   17   19   46
CONECT   17   18   47   48
CONECT   18   49
CONECT   19   20   21   50
CONECT   20   51
CONECT   21   22   23   52
CONECT   22   53
CONECT   23   24   54
CONECT   24   55
CONECT   25   26   56   57
CONECT   26   27   27   28
CONECT   28   29   30   58
CONECT   29   59   60   61
CONECT   30   62
END

HMDB0035610
     RDKit          3D
Taraxacolide 1-O-b-D-glucopyranoside
 62 65  0  0  0  0  0  0  0  0999 V2000
    4.2845    1.1354    2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    1.6117    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    1.4639    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    2.3611   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    0.2169   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -0.4059    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.6264    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    1.2303    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.3613   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    0.0369   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2231   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -0.4332   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -0.4748   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    0.3812   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    1.2586    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    1.5038    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    2.4300    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    1.6916    2.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    0.2691    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    0.5618    1.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.8941    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -1.5370    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.2916   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.2381   -2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.7802   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -2.6899   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -3.9112   -1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -2.1983   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.2302   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.9612   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.0795    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    1.7125    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    1.1834    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.6512    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.2465    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    0.1482    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.5765    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    2.2613    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    1.9354   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    1.9996   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -0.3822   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.2948   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -0.0314   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    0.3329   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.0019   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    2.0742   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.5844    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    3.3742    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.3655    3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.0202    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9531    0.4221    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -1.5783    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -1.7999   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.4913   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -1.0503   -2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.2603   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -1.7160   -3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -2.0071   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -4.2359   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -3.1313    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -3.1406   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -1.2463    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  7  2  1  0
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  1 32  1  0
  1 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
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  8 38  1  0
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 30 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₉

Average Molecular Weight

428.4734

Monoisotopic Molecular Weight

428.204632622

IUPAC Name

3,5a,9-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydronaphtho[1,2-b]furan-2,8-dione

Traditional Name

3,5a,9-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3H-naphtho[1,2-b]furan-2,8-dione

CAS Registry Number

75911-12-5

SMILES

CC1C2CCC3(C)C(CC(=O)C(C)C3C2OC1=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H32O9/c1-8-10-4-5-21(3)13(6-11(23)9(2)14(21)18(10)30-19(8)27)29-20-17(26)16(25)15(24)12(7-22)28-20/h8-10,12-18,20,22,24-26H,4-7H2,1-3H3

InChI Key

ZNBJBJUEJZNPLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Terpene glycoside
Sesquiterpenoid
Naphthofuran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Gamma butyrolactone
Monosaccharide
Oxane
Tetrahydrofuran
Cyclic ketone
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035610)

Source

Endogenous

Endogenous (HMDB: HMDB0035610)

Plant

Plant (HMDB: HMDB0035610)
Coffea (HMDB: HMDB0035610)

Animal

Animal (HMDB: HMDB0035610)

Exogenous

Food

Food (HMDB: HMDB0035610)

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)

Exogenous (HMDB: HMDB0035610)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035610)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035610)

Lipid metabolism pathway (HMDB: HMDB0035610)

Cellular process

Cell signaling (HMDB: HMDB0035610)

Biochemical process

Lipid transport (HMDB: HMDB0035610)

Role

Biological role

Energy source (HMDB: HMDB0035610)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035610)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.79 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	-0.13	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.98 m³·mol⁻¹	ChemAxon
Polarizability	44.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	195.629	31661259
DarkChem	[M-H]-	195.38	31661259
DeepCCS	[M+H]+	196.715	30932474
DeepCCS	[M-H]-	194.357	30932474
DeepCCS	[M-2H]-	228.208	30932474
DeepCCS	[M+Na]+	203.436	30932474
AllCCS	[M+H]+	201.6	32859911
AllCCS	[M+H-H2O]+	199.4	32859911
AllCCS	[M+NH4]+	203.5	32859911
AllCCS	[M+Na]+	204.1	32859911
AllCCS	[M-H]-	198.4	32859911
AllCCS	[M+Na-2H]-	199.1	32859911
AllCCS	[M+HCOO]-	200.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taraxacolide 1-O-b-D-glucopyranoside	CC1C2CCC3(C)C(CC(=O)C(C)C3C2OC1=O)OC1OC(CO)C(O)C(O)C1O	3415.9	Standard polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside	CC1C2CCC3(C)C(CC(=O)C(C)C3C2OC1=O)OC1OC(CO)C(O)C(O)C1O	3164.0	Standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside	CC1C2CCC3(C)C(CC(=O)C(C)C3C2OC1=O)OC1OC(CO)C(O)C(O)C1O	3552.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taraxacolide 1-O-b-D-glucopyranoside,1TMS,isomer #1	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC(=O)C(C)C21	3505.4	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TMS,isomer #2	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC(=O)C(C)C21	3494.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TMS,isomer #3	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC(=O)C(C)C21	3472.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TMS,isomer #4	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC(=O)C(C)C21	3455.3	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TMS,isomer #5	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO)C(O)C(O)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3446.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TMS,isomer #6	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O)C3O)C=C(O[Si](C)(C)C)C(C)C21	3484.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #1	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC(=O)C(C)C21	3458.2	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #10	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC(=O)C(C)C21	3434.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #11	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3437.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #12	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C(O[Si](C)(C)C)C(C)C21	3444.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #13	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3410.0	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #14	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C)C21	3422.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #2	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC(=O)C(C)C21	3449.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #3	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CC(=O)C(C)C21	3421.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #4	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3429.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #5	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C(O[Si](C)(C)C)C(C)C21	3442.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #6	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC(=O)C(C)C21	3430.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #7	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC(=O)C(C)C21	3423.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #8	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3441.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TMS,isomer #9	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C(O[Si](C)(C)C)C(C)C21	3447.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #1	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC(=O)C(C)C21	3374.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #10	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC(=O)C(C)C21	3385.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #11	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3379.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #12	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C(O[Si](C)(C)C)C(C)C21	3381.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #13	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3373.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #14	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C)C21	3371.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #15	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3380.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #16	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C)C21	3382.4	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #2	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC(=O)C(C)C21	3359.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #3	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3385.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #4	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C(O[Si](C)(C)C)C(C)C21	3383.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #5	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC(=O)C(C)C21	3365.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #6	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3383.4	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #7	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C(O[Si](C)(C)C)C(C)C21	3380.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #8	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3356.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TMS,isomer #9	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C)C21	3345.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TMS,isomer #1	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC(=O)C(C)C21	3295.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TMS,isomer #2	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3308.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TMS,isomer #3	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C(O[Si](C)(C)C)C(C)C21	3314.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TMS,isomer #4	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3313.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TMS,isomer #5	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C)C21	3313.0	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TMS,isomer #6	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3296.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TMS,isomer #7	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C)C21	3301.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TMS,isomer #8	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3304.3	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TMS,isomer #9	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C)C21	3323.0	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,5TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3220.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,5TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3471.3	Standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,5TMS,isomer #2	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C)C21	3218.6	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,5TMS,isomer #2	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C)C21	3389.0	Standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TBDMS,isomer #1	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CC(=O)C(C)C21	3725.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TBDMS,isomer #2	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC(=O)C(C)C21	3721.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TBDMS,isomer #3	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC(=O)C(C)C21	3710.4	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TBDMS,isomer #4	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC(=O)C(C)C21	3681.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TBDMS,isomer #5	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO)C(O)C(O)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3701.2	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,1TBDMS,isomer #6	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O)C3O)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	3744.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #1	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC(=O)C(C)C21	3881.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #10	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CC(=O)C(C)C21	3856.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #11	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3882.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #12	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	3910.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #13	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	3854.0	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #14	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	3878.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #2	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC(=O)C(C)C21	3886.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #3	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC(=O)C(C)C21	3849.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3871.4	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #5	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	3896.2	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #6	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CC(=O)C(C)C21	3849.4	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #7	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CC(=O)C(C)C21	3854.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #8	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2(C)CCC3C(C)C(=O)OC3C12	3890.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,2TBDMS,isomer #9	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	3921.0	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #1	CC1C(=O)OC2C1CCC1(C)C(OC3OC(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)C3O)CC(=O)C(C)C21	4035.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #10	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CC(=O)C(C)C21	4009.7	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #11	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2(C)CCC3C(C)C(=O)OC3C12	4026.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #12	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4043.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #13	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	4021.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #14	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4035.2	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #15	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	4024.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #16	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4042.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #2	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CC(=O)C(C)C21	4019.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2(C)CCC3C(C)C(=O)OC3C12	4038.4	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #4	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4056.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #5	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CC(=O)C(C)C21	4027.4	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #6	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2(C)CCC3C(C)C(=O)OC3C12	4041.8	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #7	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4061.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #8	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	4005.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,3TBDMS,isomer #9	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4018.0	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TBDMS,isomer #1	CC1C(=O)OC2C1CCC1(C)C(OC3OC(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)C3O[Si](C)(C)C(C)(C)C)CC(=O)C(C)C21	4177.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(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)C2O)C2(C)CCC3C(C)C(=O)OC3C12	4167.2	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TBDMS,isomer #3	CC1C(=O)OC2C1CCC1(C)C(OC3OC(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)C3O)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4159.9	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	4156.0	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TBDMS,isomer #5	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4150.0	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TBDMS,isomer #6	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	4162.1	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TBDMS,isomer #7	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4155.2	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TBDMS,isomer #8	CC1=C(O[Si](C)(C)C(C)(C)C)CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2(C)CCC3C(C)C(=O)OC3C12	4148.5	Semi standard non polar	33892256
Taraxacolide 1-O-b-D-glucopyranoside,4TBDMS,isomer #9	CC1C(=O)OC2C1CCC1(C)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C)C21	4144.2	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 - Taraxacolide 1-O-b-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-6629300000-18573d57e9ddaeebd65f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside GC-MS (3 TMS) - 70eV, Positive	splash10-00c0-3681159000-37ee46b2563637527f64	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 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 - Taraxacolide 1-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-02vj-0292600000-e7028e5adc5a7cb8a8a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-00kb-0970000000-65a0f163c797485fee51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-00ke-3930000000-36b89763d1a1d5e3e335	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 10V, Negative-QTOF	splash10-00or-1284900000-082b7375eea33ea4dea4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 20V, Negative-QTOF	splash10-014i-1191100000-6d18a59e0e78d49c1e0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 40V, Negative-QTOF	splash10-06di-3090000000-e55f6c69479f09e0755d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 10V, Negative-QTOF	splash10-004i-0002900000-afd0447d15d0eb4ce5f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 20V, Negative-QTOF	splash10-056r-5039600000-5fcec4526cd73d2ab027	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 40V, Negative-QTOF	splash10-05mo-9235100000-cc3e61bd596510492f4c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 10V, Positive-QTOF	splash10-01t9-0041900000-a70e0c8f9b612163b694	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 20V, Positive-QTOF	splash10-08is-0249500000-8613b1c73f357d20cad5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Taraxacolide 1-O-b-D-glucopyranoside 40V, Positive-QTOF	splash10-052b-5924000000-2058ac8ab3ff75cec336	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB014312

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

131751813

PDB ID

Not Available

ChEBI ID

169328

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Taraxacolide 1-O-b-D-glucopyranoside (HMDB0035610)

MOL for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

3D MOL for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

3D SDF for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

3D-SDF for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

PDB for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

3D PDB for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

SMILES for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

INCHI for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

Structure for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

3D Structure for HMDB0035610 (Taraxacolide 1-O-b-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra