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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:43 UTC

Update Date

2022-03-07 02:53:24 UTC

HMDB ID

HMDB0032600

Secondary Accession Numbers

HMDB32600

Metabolite Identification

Common Name

Ptelatoside A

Description

Ptelatoside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Ptelatoside A has been detected, but not quantified in, green vegetables and root vegetables. This could make ptelatoside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ptelatoside A.

Structure

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

  Mrv0541 02241215412D          

 29 31  0  0  0  0            999 V2000
   -5.3249   -2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    2.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -1.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249   -0.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0032600
     RDKit          3D
Ptelatoside A
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.2707    3.5179   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    2.9219    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    2.0864    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.4966    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    0.6902    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    0.4266   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.3649   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -1.0467    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -0.5951   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -1.3714   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -0.5874   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    0.1016   -0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.6800    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.6178   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    0.6758    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    1.4452    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    2.8041    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    1.0982    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    1.9891    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.3263    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -1.1402    2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -1.9720   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -2.4127   -3.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -3.0619   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -4.1116   -1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -2.5470   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -3.1692    1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.0313   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    1.8288   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    3.4114   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    4.1271    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    3.0517    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    1.6846    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    0.2551    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.8579    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -2.2109   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -1.3554   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    0.0159   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -1.7394   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    1.2484   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    0.5821    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247    1.4195    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    3.1619    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    1.2751    2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    2.9079    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -0.4451    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   -1.0090    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.1581   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -2.2401   -3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -3.4854   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -4.3205   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.7376   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -2.8168    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.8471   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    2.2788   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 26  8  1  0
 20 13  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
M  END

  Mrv0541 02241215412D          

 29 31  0  0  0  0            999 V2000
   -5.3249   -2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    2.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -1.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249   -0.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032600

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O10/c1-2-9-3-5-10(6-4-9)28-19-17(25)15(23)14(22)12(29-19)8-27-18-16(24)13(21)11(20)7-26-18/h2-6,11-25H,1,7-8H2

> <INCHI_KEY>
DZMYOBBWRZTUTA-UHFFFAOYSA-N

> <FORMULA>
C19H26O10

> <MOLECULAR_WEIGHT>
414.4037

> <EXACT_MASS>
414.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.138679889123814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-ethenylphenoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.0021862346666661

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.457148443528592

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922616789462726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
96.3204

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-ethenylphenoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032600
     RDKit          3D
Ptelatoside A
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.2707    3.5179   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    2.9219    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    2.0864    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.4966    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    0.6902    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    0.4266   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.3649   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -1.0467    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -0.5951   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -1.3714   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -0.5874   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    0.1016   -0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.6800    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.6178   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    0.6758    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    1.4452    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    2.8041    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    1.0982    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    1.9891    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.3263    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -1.1402    2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -1.9720   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -2.4127   -3.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -3.0619   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -4.1116   -1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -2.5470   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -3.1692    1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.0313   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    1.8288   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    3.4114   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    4.1271    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    3.0517    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    1.6846    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    0.2551    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.8579    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -2.2109   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -1.3554   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    0.0159   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -1.7394   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    1.2484   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    0.5821    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247    1.4195    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    3.1619    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    1.2751    2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    2.9079    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -0.4451    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   -1.0090    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.1581   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -2.2401   -3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -3.4854   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -4.3205   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.7376   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -2.8168    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.8471   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    2.2788   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 26  8  1  0
 20 13  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.940  -4.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.940  -2.242   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.295  -1.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.295   0.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.801   1.493   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.156   0.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.156  -1.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.801  -2.242   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.512   1.493   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.822   1.493   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.074   2.840   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.822   4.035   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.074   0.298   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.419   0.298   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.167  -1.046   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.661  -1.046   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.456  -1.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.203   0.298   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.698   0.298   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.295   1.493   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.203  -2.242   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.698  -2.242   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.295  -1.046   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.940  -1.046   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.661   1.493   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.167   1.493   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.419   2.840   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.167   4.035   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.456   1.493   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   19   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   14   25   27                                                  
CONECT   27   11   26   28                                                  
CONECT   28   27                                                            
CONECT   29   18                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0032600
HETATM    1  C1  UNL     1       7.271   3.518  -0.190  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.497   2.922   0.686  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.376   2.086   0.282  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.596   1.497   1.265  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.516   0.690   0.922  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.153   0.427  -0.379  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.092  -0.365  -0.750  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.186  -1.047   0.062  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.120  -0.595  -0.080  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.940  -1.371  -0.847  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.020  -0.587  -1.545  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.873   0.102  -0.735  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.575  -0.680   0.135  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.950  -0.618  -0.025  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.442   0.676   0.008  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.040   1.445   1.223  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.984   2.804   0.831  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.706   1.098   1.784  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.701   1.989   1.339  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.287  -0.326   1.574  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.101  -1.140   2.375  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.098  -1.972  -1.986  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.926  -2.413  -3.010  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.719  -3.062  -1.375  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.168  -4.112  -1.061  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.309  -2.547  -0.107  1.00  0.00           C  
HETATM   27  O10 UNL     1       0.875  -3.169   1.041  1.00  0.00           O  
HETATM   28  C18 UNL     1       3.952   1.031  -1.361  1.00  0.00           C  
HETATM   29  C19 UNL     1       5.020   1.829  -1.018  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.105   3.411  -1.231  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.090   4.127   0.154  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.696   3.052   1.757  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.856   1.685   2.287  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.943   0.255   1.744  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.441  -0.858   1.123  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.340  -2.211  -0.243  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.632  -1.355  -2.104  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.532   0.016  -2.322  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.292  -1.739  -0.012  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.224   1.248  -0.929  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.565   0.582   0.028  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.825   1.419   2.036  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.888   3.162   0.791  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.747   1.275   2.895  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.980   2.908   1.546  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.223  -0.445   1.785  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.036  -1.009   2.052  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.566  -1.158  -2.329  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.491  -2.240  -3.889  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.459  -3.485  -2.086  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.168  -4.321  -0.096  1.00  0.00           H  
HETATM   52  H23 UNL     1       2.422  -2.738  -0.170  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.424  -2.817   1.789  1.00  0.00           H  
HETATM   54  H25 UNL     1       3.697   0.847  -2.397  1.00  0.00           H  
HETATM   55  H26 UNL     1       5.614   2.279  -1.826  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4    4   29
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   28
CONECT    7    8
CONECT    8    9   26   35
CONECT    9   10
CONECT   10   11   22   36
CONECT   11   12   37   38
CONECT   12   13
CONECT   13   14   20   39
CONECT   14   15
CONECT   15   16   40   41
CONECT   16   17   18   42
CONECT   17   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   26   50
CONECT   25   51
CONECT   26   27   52
CONECT   27   53
CONECT   28   29   29   54
CONECT   29   55
END

HMDB0032600
     RDKit          3D
Ptelatoside A
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.2707    3.5179   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    2.9219    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    2.0864    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.4966    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    0.6902    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    0.4266   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.3649   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -1.0467    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -0.5951   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -1.3714   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -0.5874   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    0.1016   -0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.6800    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.6178   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    0.6758    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    1.4452    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    2.8041    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    1.0982    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    1.9891    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.3263    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -1.1402    2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -1.9720   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -2.4127   -3.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -3.0619   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -4.1116   -1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -2.5470   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -3.1692    1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.0313   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    1.8288   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    3.4114   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897    4.1271    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    3.0517    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    1.6846    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    0.2551    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.8579    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -2.2109   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -1.3554   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    0.0159   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -1.7394   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    1.2484   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5650    0.5821    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247    1.4195    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    3.1619    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    1.2751    2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    2.9079    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -0.4451    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   -1.0090    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.1581   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -2.2401   -3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -3.4854   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -4.3205   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.7376   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -2.8168    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.8471   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    2.2788   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 26  8  1  0
 20 13  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ptelatoside a	MeSH

Chemical Formula

C₁₉H₂₆O₁₀

Average Molecular Weight

414.4037

Monoisotopic Molecular Weight

414.152597052

IUPAC Name

2-(4-ethenylphenoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-(4-ethenylphenoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

90899-20-0

SMILES

OC1COC(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C19H26O10/c1-2-9-3-5-10(6-4-9)28-19-17(25)15(23)14(22)12(29-19)8-27-18-16(24)13(21)11(20)7-26-18/h2-6,11-25H,1,7-8H2

InChI Key

DZMYOBBWRZTUTA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
Monocyclic benzene moiety
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032600)
Cytoplasm (HMDB: HMDB0032600)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032600)

Source

Exogenous

Exogenous (HMDB: HMDB0032600)

Food

Food (HMDB: HMDB0032600)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0032600)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032600)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	24180 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	15.7 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.32 m³·mol⁻¹	ChemAxon
Polarizability	41.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	191.416	31661259
DarkChem	[M-H]-	190.284	31661259
DeepCCS	[M+H]+	192.259	30932474
DeepCCS	[M-H]-	189.687	30932474
DeepCCS	[M-2H]-	224.192	30932474
DeepCCS	[M+Na]+	199.993	30932474
AllCCS	[M+H]+	199.7	32859911
AllCCS	[M+H-H2O]+	197.3	32859911
AllCCS	[M+NH4]+	201.9	32859911
AllCCS	[M+Na]+	202.5	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	191.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ptelatoside A	OC1COC(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)C(O)C1O	3478.4	Standard polar	33892256
Ptelatoside A	OC1COC(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)C(O)C1O	3760.8	Standard non polar	33892256
Ptelatoside A	OC1COC(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)C(O)C1O	3618.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ptelatoside A,1TMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)C=C1	3515.6	Semi standard non polar	33892256
Ptelatoside A,1TMS,isomer #2	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1	3525.5	Semi standard non polar	33892256
Ptelatoside A,1TMS,isomer #3	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1	3517.2	Semi standard non polar	33892256
Ptelatoside A,1TMS,isomer #4	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1	3530.8	Semi standard non polar	33892256
Ptelatoside A,1TMS,isomer #5	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C1	3500.1	Semi standard non polar	33892256
Ptelatoside A,1TMS,isomer #6	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C=C1	3476.9	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C=C1	3462.3	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #10	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1	3441.4	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #11	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3459.2	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #12	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3487.7	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #13	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1	3453.4	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #14	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3472.8	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #15	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C1	3452.3	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #2	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C1	3466.6	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #3	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1	3484.2	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #4	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1	3474.3	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #5	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1	3487.7	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #6	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1	3459.1	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #7	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3480.5	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #8	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3496.7	Semi standard non polar	33892256
Ptelatoside A,2TMS,isomer #9	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3495.8	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C1	3461.0	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #10	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3448.8	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #11	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3427.4	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #12	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3435.3	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #13	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3409.2	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #14	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3462.7	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #15	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3449.4	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #16	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3488.4	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #17	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3390.8	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #18	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3397.4	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #19	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3429.9	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #2	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1	3418.3	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #20	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3407.9	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #3	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1	3397.1	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #4	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1	3437.9	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #5	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3439.1	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #6	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3434.1	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #7	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3459.6	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #8	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3428.8	Semi standard non polar	33892256
Ptelatoside A,3TMS,isomer #9	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3461.5	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3426.4	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #10	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3457.8	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #11	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3414.5	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #12	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3385.0	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #13	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3410.8	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #14	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3455.2	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #15	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3376.4	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #2	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3415.7	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #3	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3452.7	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #4	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3367.4	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #5	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3413.8	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #6	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3381.5	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #7	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3425.5	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #8	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3462.9	Semi standard non polar	33892256
Ptelatoside A,4TMS,isomer #9	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3435.2	Semi standard non polar	33892256
Ptelatoside A,5TMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3393.9	Semi standard non polar	33892256
Ptelatoside A,5TMS,isomer #2	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3419.5	Semi standard non polar	33892256
Ptelatoside A,5TMS,isomer #3	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3396.2	Semi standard non polar	33892256
Ptelatoside A,5TMS,isomer #4	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3391.4	Semi standard non polar	33892256
Ptelatoside A,5TMS,isomer #5	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3430.0	Semi standard non polar	33892256
Ptelatoside A,5TMS,isomer #6	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3400.3	Semi standard non polar	33892256
Ptelatoside A,6TMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3411.4	Semi standard non polar	33892256
Ptelatoside A,1TBDMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)C=C1	3775.2	Semi standard non polar	33892256
Ptelatoside A,1TBDMS,isomer #2	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3798.5	Semi standard non polar	33892256
Ptelatoside A,1TBDMS,isomer #3	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3786.8	Semi standard non polar	33892256
Ptelatoside A,1TBDMS,isomer #4	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3794.6	Semi standard non polar	33892256
Ptelatoside A,1TBDMS,isomer #5	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3762.4	Semi standard non polar	33892256
Ptelatoside A,1TBDMS,isomer #6	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C=C1	3748.9	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C=C1	3921.5	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #10	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3926.4	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #11	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3925.0	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #12	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3953.0	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #13	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3910.6	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #14	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3918.5	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #15	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3910.6	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #2	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3926.5	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #3	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3944.6	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #4	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3952.9	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #5	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3953.6	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #6	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3918.7	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #7	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3927.7	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #8	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3967.4	Semi standard non polar	33892256
Ptelatoside A,2TBDMS,isomer #9	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3961.3	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(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(O)C(O)C2O)C=C1	4094.9	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #10	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4113.6	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #11	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4085.2	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #12	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4110.3	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #13	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4093.3	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #14	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[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)C=C1	4101.1	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #15	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[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)C=C1	4087.8	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #16	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)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)C=C1	4129.0	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #17	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4089.0	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #18	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4087.0	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #19	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[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)C=C1	4082.5	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #2	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4084.7	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #20	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4075.8	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #3	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4094.9	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #4	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4093.9	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #5	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4087.3	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #6	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4103.2	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #7	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4096.0	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #8	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4106.4	Semi standard non polar	33892256
Ptelatoside A,3TBDMS,isomer #9	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4128.8	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #1	C=CC1=CC=C(OC2OC(COC3OCC(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(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4297.9	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #10	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)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)C=C1	4336.9	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #11	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[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)C=C1	4312.6	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #12	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[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)C=C1	4293.2	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #13	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)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)C=C1	4313.1	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #14	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O[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[Si](C)(C)C(C)(C)C)C=C1	4307.6	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #15	C=CC1=CC=C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[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)C=C1	4275.5	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #2	C=CC1=CC=C(OC2OC(COC3OCC(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(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4307.1	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #3	C=CC1=CC=C(OC2OC(COC3OCC(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(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4300.4	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #4	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4281.1	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #5	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4324.1	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #6	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4294.8	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #7	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[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)C=C1	4308.8	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #8	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[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)C=C1	4336.3	Semi standard non polar	33892256
Ptelatoside A,4TBDMS,isomer #9	C=CC1=CC=C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[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)C=C1	4318.6	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 - Ptelatoside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2789000000-777cb80d0d3b27851f13	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ptelatoside A GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3532229000-6c20f366792347163dab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ptelatoside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ptelatoside A GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ptelatoside A GC-MS ("Ptelatoside A,4TBDMS,#12" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 10V, Positive-QTOF	splash10-00xr-0913200000-91ce362ca8ec695f43c9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 20V, Positive-QTOF	splash10-00di-0910000000-ef610973799b7dbe2979	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 40V, Positive-QTOF	splash10-0fk9-2900000000-2a9e92c123b78db55852	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 10V, Negative-QTOF	splash10-03yj-1932400000-4f2cd148af4b6854ce1c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 20V, Negative-QTOF	splash10-014i-1900000000-c9a9b3fd76907468669b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 40V, Negative-QTOF	splash10-014i-4900000000-15a296dd30fcd9bdd579	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 10V, Positive-QTOF	splash10-00dj-0920100000-ca64e0a0d65b2aec9da6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 20V, Positive-QTOF	splash10-00yi-0932000000-aac1a73daa50ecbb07df	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 40V, Positive-QTOF	splash10-01b9-3900000000-deefa79022ed03d054c1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 10V, Negative-QTOF	splash10-014i-0901100000-e438550c8e295d6604c4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 20V, Negative-QTOF	splash10-014i-4923000000-05ebc5a6a6e884f17cfa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside A 40V, Negative-QTOF	splash10-014l-9400000000-8afbfc57d39ccc07bfbd	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB010538

KNApSAcK ID

C00057645

Chemspider ID

26503885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13964506

PDB ID

Not Available

ChEBI ID

172655

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1830451

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 Ptelatoside A (HMDB0032600)

MOL for HMDB0032600 (Ptelatoside A)

3D MOL for HMDB0032600 (Ptelatoside A)

3D SDF for HMDB0032600 (Ptelatoside A)

3D-SDF for HMDB0032600 (Ptelatoside A)

PDB for HMDB0032600 (Ptelatoside A)

3D PDB for HMDB0032600 (Ptelatoside A)

SMILES for HMDB0032600 (Ptelatoside A)

INCHI for HMDB0032600 (Ptelatoside A)

Structure for HMDB0032600 (Ptelatoside A)

3D Structure for HMDB0032600 (Ptelatoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra