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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:17:30 UTC

Update Date

2022-03-07 02:54:06 UTC

HMDB ID

HMDB0034447

Secondary Accession Numbers

HMDB34447

Metabolite Identification

Common Name

Ptelatoside B

Description

Ptelatoside B 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 B has been detected, but not quantified in, green vegetables and root vegetables. This could make ptelatoside b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ptelatoside B.

Structure

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


  Mrv0541 05061307492D          

 30 32  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  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  9  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 28 20  1  0  0  0  0
 29 12  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

HMDB0034447
     RDKit          3D
Ptelatoside B
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.3074    2.2022    3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    2.6954    2.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    1.8367    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    2.3921    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.6131    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.2405    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -0.5878   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.1601   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.5009   -2.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -1.7791   -2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.3073   -3.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -3.6170   -4.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -2.7549   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -4.0057   -2.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.2990   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -2.9411   -1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.7935   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.4157    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    0.1822    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.5017    0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468   -0.0319    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -0.8022   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    1.4361    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    1.7304   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    2.1027    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    3.4793    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    1.6093    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    1.7249    1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.3222    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.4633    2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198    1.1654    3.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    2.8711    4.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    3.7751    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    3.4724    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.1235   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.9337   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.7644   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -2.2928   -3.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.6554   -4.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -3.5488   -4.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -2.7906   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -4.7139   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -2.6155    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -3.2614   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.5729   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    0.2313   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036   -0.1850    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -1.8898    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -0.4201   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4026   -0.6219    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578    1.8668    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.8446   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.8726    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    3.7811    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.3074   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    1.6372    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.4055    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.0324    2.6511 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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 17  8  1  0
 27 19  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END


  Mrv0541 05061307492D          

 30 32  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  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  9  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 28 20  1  0  0  0  0
 29 12  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>
HMDB0034447

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC3=CC=C(C=C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3

> <INCHI_KEY>
DIBOBJSTTKLQQV-UHFFFAOYSA-N

> <FORMULA>
C20H28O10

> <MOLECULAR_WEIGHT>
428.4303

> <EXACT_MASS>
428.168247116

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.37005578271141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.5856112099999996

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.71991686282404

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100159323563094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925692672816

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
100.73919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034447
     RDKit          3D
Ptelatoside B
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.3074    2.2022    3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    2.6954    2.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    1.8367    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    2.3921    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.6131    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.2405    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -0.5878   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.1601   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.5009   -2.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -1.7791   -2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.3073   -3.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -3.6170   -4.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -2.7549   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -4.0057   -2.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.2990   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -2.9411   -1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.7935   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.4157    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    0.1822    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.5017    0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468   -0.0319    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -0.8022   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    1.4361    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    1.7304   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    2.1027    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    3.4793    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    1.6093    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    1.7249    1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.3222    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.4633    2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198    1.1654    3.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    2.8711    4.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    3.7751    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    3.4724    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.1235   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.9337   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.7644   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -2.2928   -3.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.6554   -4.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -3.5488   -4.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -2.7906   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -4.7139   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -2.6155    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -3.2614   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.5729   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    0.2313   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036   -0.1850    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -1.8898    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -0.4201   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4026   -0.6219    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578    1.8668    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.8446   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.8726    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    3.7811    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.3074   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    1.6372    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.4055    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.0324    2.6511 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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 17  8  1  0
 27 19  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1   10                                                       
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   12   21                                                       
CONECT    9    2   13   27                                                  
CONECT   10    3    4    5                                                  
CONECT   11    6    7   28                                                  
CONECT   12    8   14   29                                                  
CONECT   13    9   15   22                                                  
CONECT   14   12   16   23                                                  
CONECT   15   13   17   24                                                  
CONECT   16   14   18   25                                                  
CONECT   17   15   19   26                                                  
CONECT   18   16   20   30                                                  
CONECT   19   17   27   30                                                  
CONECT   20   18   28   29                                                  
CONECT   21    8                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27    9   19                                                       
CONECT   28   11   20                                                       
CONECT   29   12   20                                                       
CONECT   30   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0034447
HETATM    1  C1  UNL     1       6.307   2.202   3.609  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.390   2.695   2.842  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.524   1.837   2.048  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.538   2.392   1.231  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.705   1.613   0.465  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.784   0.240   0.449  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.978  -0.588  -0.297  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.975  -0.160  -1.129  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.329  -0.501  -2.439  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.014  -1.779  -2.808  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.886  -2.307  -3.911  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.488  -3.617  -4.220  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.973  -2.755  -1.628  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.653  -4.006  -2.133  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.205  -2.299  -0.789  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.351  -2.941  -1.218  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.373  -0.794  -0.843  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.953  -0.416   0.327  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.196   0.182   0.229  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.198  -0.502   0.826  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.447  -0.032   0.897  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.362  -0.802  -0.052  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.532   1.436   0.608  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.443   1.730  -0.752  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.369   2.103   1.295  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.519   3.479   1.150  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.054   1.609   0.716  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.106   1.725   1.717  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.776  -0.322   1.271  1.00  0.00           C  
HETATM   30  C20 UNL     1       4.595   0.463   2.025  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.520   1.165   3.737  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.959   2.871   4.207  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.257   3.775   2.784  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.440   3.472   1.213  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.952   2.123  -0.154  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.809   0.934  -1.163  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.049  -1.764  -3.194  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.937  -2.293  -3.621  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.695  -1.655  -4.800  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.744  -3.549  -4.889  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.908  -2.791  -1.074  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.700  -4.714  -1.431  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.029  -2.615   0.281  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.918  -3.261  -0.476  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.995  -0.573  -1.744  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.430   0.231  -0.858  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.904  -0.185   1.916  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.181  -1.890   0.033  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.297  -0.420  -1.082  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.403  -0.622   0.306  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.458   1.867   1.065  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.324   1.845  -1.185  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.442   1.873   2.375  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.160   3.781   1.843  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.786   2.307  -0.087  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.556   1.637   2.595  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.849  -1.406   1.268  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.356  -0.032   2.651  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   33
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   29
CONECT    7    8
CONECT    8    9   17   36
CONECT    9   10
CONECT   10   11   13   37
CONECT   11   12   38   39
CONECT   12   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18   45
CONECT   18   19
CONECT   19   20   27   46
CONECT   20   21
CONECT   21   22   23   47
CONECT   22   48   49   50
CONECT   23   24   25   51
CONECT   24   52
CONECT   25   26   27   53
CONECT   26   54
CONECT   27   28   55
CONECT   28   56
CONECT   29   30   30   57
CONECT   30   58
END

HMDB0034447
     RDKit          3D
Ptelatoside B
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.3074    2.2022    3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    2.6954    2.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    1.8367    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    2.3921    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.6131    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.2405    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -0.5878   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.1601   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.5009   -2.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -1.7791   -2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.3073   -3.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -3.6170   -4.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -2.7549   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -4.0057   -2.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.2990   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -2.9411   -1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.7935   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.4157    0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    0.1822    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.5017    0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468   -0.0319    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -0.8022   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    1.4361    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    1.7304   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    2.1027    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    3.4793    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    1.6093    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    1.7249    1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.3222    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.4633    2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198    1.1654    3.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    2.8711    4.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    3.7751    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    3.4724    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.1235   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.9337   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.7644   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -2.2928   -3.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.6554   -4.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -3.5488   -4.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -2.7906   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -4.7139   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -2.6155    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -3.2614   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.5729   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    0.2313   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036   -0.1850    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -1.8898    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -0.4201   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4026   -0.6219    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578    1.8668    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.8446   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.8726    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    3.7811    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.3074   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    1.6372    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.4055    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.0324    2.6511 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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 17  8  1  0
 27 19  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ptelatoside a	HMDB

Chemical Formula

C₂₀H₂₈O₁₀

Average Molecular Weight

428.4303

Monoisotopic Molecular Weight

428.168247116

IUPAC Name

2-{[2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

90852-99-6

SMILES

CC1OC(OC2C(OC3=CC=C(C=C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3

InChI Key

DIBOBJSTTKLQQV-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
Primary 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: HMDB0034447)
Cytoplasm (HMDB: HMDB0034447)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034447)

Source

Exogenous

Food

Food (HMDB: HMDB0034447)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034447)

Not Available

Nutrient (HMDB: HMDB0034447)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	17.4 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-0.59	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	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	100.74 m³·mol⁻¹	ChemAxon
Polarizability	43.37 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]+	200.19	31661259
DarkChem	[M-H]-	191.595	31661259
DeepCCS	[M+H]+	202.999	30932474
DeepCCS	[M-H]-	200.529	30932474
DeepCCS	[M-2H]-	234.933	30932474
DeepCCS	[M+Na]+	210.218	30932474
AllCCS	[M+H]+	203.3	32859911
AllCCS	[M+H-H2O]+	201.1	32859911
AllCCS	[M+NH4]+	205.4	32859911
AllCCS	[M+Na]+	206.0	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ptelatoside B	CC1OC(OC2C(OC3=CC=C(C=C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	3860.7	Standard polar	33892256
Ptelatoside B	CC1OC(OC2C(OC3=CC=C(C=C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	3783.1	Standard non polar	33892256
Ptelatoside B	CC1OC(OC2C(OC3=CC=C(C=C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O	3625.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ptelatoside B,1TMS,isomer #1	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C=C1	3520.1	Semi standard non polar	33892256
Ptelatoside B,1TMS,isomer #2	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O)C(O)C2O)C=C1	3499.3	Semi standard non polar	33892256
Ptelatoside B,1TMS,isomer #3	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O)C2O)C=C1	3507.2	Semi standard non polar	33892256
Ptelatoside B,1TMS,isomer #4	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3482.0	Semi standard non polar	33892256
Ptelatoside B,1TMS,isomer #5	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3473.7	Semi standard non polar	33892256
Ptelatoside B,1TMS,isomer #6	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3518.4	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #1	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O)C(O)C2O)C=C1	3508.5	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #10	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3498.3	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #11	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3459.9	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #12	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3473.2	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #13	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3488.6	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #14	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3481.9	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #15	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3489.4	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #2	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O)C2O)C=C1	3498.1	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #3	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3511.9	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #4	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3474.0	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #5	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3492.0	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #6	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O)C2O)C=C1	3497.6	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #7	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3495.7	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #8	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3461.4	Semi standard non polar	33892256
Ptelatoside B,2TMS,isomer #9	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3472.4	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #1	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O)C2O)C=C1	3465.8	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #10	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3441.4	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #11	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3466.9	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #12	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3414.0	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #13	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3444.9	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #14	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3444.3	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #15	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3451.4	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #16	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3433.7	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #17	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3434.0	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #18	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3442.3	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #19	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3425.0	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #2	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3499.9	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #20	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3470.2	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #3	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3460.0	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #4	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3476.7	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #5	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3457.7	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #6	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3410.2	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #7	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3424.1	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #8	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3456.0	Semi standard non polar	33892256
Ptelatoside B,3TMS,isomer #9	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3459.6	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #1	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3429.1	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #10	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3388.5	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #11	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3353.2	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #12	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3356.8	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #13	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3324.4	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #14	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3369.1	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #15	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3350.7	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #2	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3376.0	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #3	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3395.0	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #4	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3407.1	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #5	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3402.5	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #6	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3376.8	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #7	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3358.0	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #8	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3354.6	Semi standard non polar	33892256
Ptelatoside B,4TMS,isomer #9	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3318.2	Semi standard non polar	33892256
Ptelatoside B,5TMS,isomer #1	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3329.8	Semi standard non polar	33892256
Ptelatoside B,5TMS,isomer #2	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3313.3	Semi standard non polar	33892256
Ptelatoside B,5TMS,isomer #3	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3289.0	Semi standard non polar	33892256
Ptelatoside B,5TMS,isomer #4	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3329.7	Semi standard non polar	33892256
Ptelatoside B,5TMS,isomer #5	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3300.2	Semi standard non polar	33892256
Ptelatoside B,5TMS,isomer #6	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3271.4	Semi standard non polar	33892256
Ptelatoside B,6TMS,isomer #1	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3288.3	Semi standard non polar	33892256
Ptelatoside B,1TBDMS,isomer #1	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C=C1	3771.8	Semi standard non polar	33892256
Ptelatoside B,1TBDMS,isomer #2	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O)C(O)C2O)C=C1	3769.6	Semi standard non polar	33892256
Ptelatoside B,1TBDMS,isomer #3	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O)C2O)C=C1	3773.5	Semi standard non polar	33892256
Ptelatoside B,1TBDMS,isomer #4	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3747.0	Semi standard non polar	33892256
Ptelatoside B,1TBDMS,isomer #5	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3743.3	Semi standard non polar	33892256
Ptelatoside B,1TBDMS,isomer #6	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3785.9	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #1	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O)C(O)C2O)C=C1	3941.5	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #10	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3948.4	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #11	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3911.5	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #12	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3904.4	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #13	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3924.6	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #14	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3908.0	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #15	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3929.5	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #2	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O)C2O)C=C1	3933.7	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #3	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3950.5	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #4	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3904.4	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #5	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3906.1	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #6	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O)C2O)C=C1	3924.6	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #7	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3939.7	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #8	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3903.1	Semi standard non polar	33892256
Ptelatoside B,2TBDMS,isomer #9	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3896.5	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #1	C=CC1=CC=C(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)C2OC2OC(C)C(O)C(O)C2O)C=C1	4119.7	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #10	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4069.6	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #11	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4104.2	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #12	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4074.2	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #13	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4057.9	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #14	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4094.3	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #15	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4084.4	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #16	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4069.8	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #17	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4104.0	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #18	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4095.6	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #19	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4081.4	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #2	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4132.0	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #20	C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OC(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	4089.0	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #3	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4106.1	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #4	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4091.1	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #5	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4117.9	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #6	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4092.5	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #7	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4069.9	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #8	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4092.5	Semi standard non polar	33892256
Ptelatoside B,3TBDMS,isomer #9	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4082.8	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #1	C=CC1=CC=C(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)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4303.1	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #10	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OC(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	4239.8	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #11	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4223.6	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #12	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4214.4	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #13	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4197.3	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #14	C=CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(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	4220.6	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #15	C=CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(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	4239.4	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #2	C=CC1=CC=C(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)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4266.1	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #3	C=CC1=CC=C(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)C2OC2OC(C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4254.0	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #4	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4273.9	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #5	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4274.2	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #6	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4248.5	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #7	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4261.1	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #8	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4256.4	Semi standard non polar	33892256
Ptelatoside B,4TBDMS,isomer #9	C=CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4234.3	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-022a-8529300000-156a19aa2c787458b954	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ptelatoside B GC-MS (3 TMS) - 70eV, Positive	splash10-057i-9300116000-eee48acbc14dc16c35ed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ptelatoside B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ptelatoside B GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ptelatoside B GC-MS ("Ptelatoside B,4TBDMS,#13" 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 B 10V, Positive-QTOF	splash10-00di-0950300000-74770ce11c7c68a380f8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 20V, Positive-QTOF	splash10-00di-0920000000-05fffe22f37b40ef8386	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 40V, Positive-QTOF	splash10-0fk9-2900000000-26827d61f26daa851f19	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 10V, Negative-QTOF	splash10-02vi-1941400000-9c76eece3f4e248c3ea9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 20V, Negative-QTOF	splash10-02t9-1920000000-14782184975ac8cd6386	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 40V, Negative-QTOF	splash10-014i-5900000000-699c6dadde3d0967f312	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 10V, Negative-QTOF	splash10-016r-0806900000-030b9e85e5304f637c77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 20V, Negative-QTOF	splash10-014i-3917000000-1673cf17d92898670851	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 40V, Negative-QTOF	splash10-014i-9601000000-1019d42b108064d18d82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 10V, Positive-QTOF	splash10-024l-0952800000-55fdd00c03e78e9cd8ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 20V, Positive-QTOF	splash10-02ji-0942400000-7e832f14ad042b68469e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ptelatoside B 40V, Positive-QTOF	splash10-0abc-9302000000-25483bf1dccb4cee156a	2021-09-24	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

FDB012854

KNApSAcK ID

C00057644

Chemspider ID

26502781

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13964509

PDB ID

Not Available

ChEBI ID

168356

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ptelatoside B (HMDB0034447)

MOL for HMDB0034447 (Ptelatoside B)

3D MOL for HMDB0034447 (Ptelatoside B)

3D SDF for HMDB0034447 (Ptelatoside B)

3D-SDF for HMDB0034447 (Ptelatoside B)

PDB for HMDB0034447 (Ptelatoside B)

3D PDB for HMDB0034447 (Ptelatoside B)

SMILES for HMDB0034447 (Ptelatoside B)

INCHI for HMDB0034447 (Ptelatoside B)

Structure for HMDB0034447 (Ptelatoside B)

3D Structure for HMDB0034447 (Ptelatoside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra