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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:55 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037743

Secondary Accession Numbers

HMDB37743

Metabolite Identification

Common Name

Pasternoside

Description

Pasternoside belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on Pasternoside.

Structure

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

  Mrv0541 05061309592D          

 44 48  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
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 42 27  1  0  0  0  0
 43 25  1  0  0  0  0
 43 28  1  0  0  0  0
 44 26  1  0  0  0  0
 44 28  1  0  0  0  0
M  END

HMDB0037743
     RDKit          3D
Pasternoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    3.5672    1.9592    1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6314    4.1303    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 75  1  0
 44 76  1  0
M  END

  Mrv0541 05061309592D          

 44 48  0  0  0  0            999 V2000
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    1.1400   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39  2  1  0  0  0  0
 39 15  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 16  1  0  0  0  0
 41 24  1  0  0  0  0
 42 14  1  0  0  0  0
 42 27  1  0  0  0  0
 43 25  1  0  0  0  0
 43 28  1  0  0  0  0
 44 26  1  0  0  0  0
 44 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037743

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)42-14-4-3-10(5-15(14)39-2)24-26(19(34)17-12(31)6-11(30)7-16(17)41-24)44-28-23(38)21(36)25(43-28)13(32)8-29/h3-7,9,13,18,20-23,25,27-33,35-38H,8H2,1-2H3

> <INCHI_KEY>
ZLIPIZSDFWLLOS-UHFFFAOYSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.38286560309467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.2200993666666664

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.107366032719685

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.437259917069005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524515060559172

> <JCHEM_POLAR_SURFACE_AREA>
254.5199999999999

> <JCHEM_REFRACTIVITY>
144.35849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037743
     RDKit          3D
Pasternoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    3.5672    1.9592    1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.7658    1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    0.4139    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    1.2034    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    0.8529    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    1.8181    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    3.1066    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    4.1303    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    5.4390    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    6.5395    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    7.8456    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    6.3098    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    5.0286    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    4.7716    0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    3.9343    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    2.6539    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    2.4542    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    1.5361    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.3725    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.5996   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   -0.4477   -0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449   -1.6668   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -2.2460   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -2.3922   -2.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5659   -3.5709   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7699   -3.4650   -1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -2.4599    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -2.1224    1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.9655   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.9116    0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -0.3185   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -1.1517   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.8044   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.6761   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.6351    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.6918   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -0.5561    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    0.5928   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132   -1.8232    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -1.6421   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355   -2.9012   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134   -4.0930   -0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -2.9723    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070   -3.5454    1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.8841    2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    2.2212    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    2.7746    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    2.1495    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    5.5986    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    8.3547    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352    7.1621    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429    5.5323    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -0.5264   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802   -1.5391   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -1.5319   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -3.0538   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860   -3.8161   -3.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -4.3964   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5918   -3.3357   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645   -3.5622    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -2.9311    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.6425   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -2.3767    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -0.6636   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -2.0788   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498   -1.2538    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -0.3759    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    0.1852   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    1.3011   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    1.1265    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454   -2.1553    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665   -1.7634   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -2.6418   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -4.7539   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -3.6870   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -4.2739    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33  3  1  0
 43 35  1  0
 18  6  2  0
 29 20  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.286  -9.643   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.660  -8.236   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.105  -6.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.581  -5.525   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.565  -6.990   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.381 -10.888   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.128  -8.075   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.010  -8.236   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.045  -5.049   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.089  -5.525   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   39                                                            
CONECT    3    4   10                                                       
CONECT    4    3   14                                                       
CONECT    5   10   15                                                       
CONECT    6   11   12                                                       
CONECT    7   11   16                                                       
CONECT    8   13   29                                                       
CONECT    9    1   18   40                                                  
CONECT   10    3    5   24                                                  
CONECT   11    6    7   30                                                  
CONECT   12    6   17   31                                                  
CONECT   13    8   25   32                                                  
CONECT   14    4   15   42                                                  
CONECT   15    5   14   39                                                  
CONECT   16    7   17   41                                                  
CONECT   17   12   16   19                                                  
CONECT   18    9   20   33                                                  
CONECT   19   17   26   34                                                  
CONECT   20   18   22   35                                                  
CONECT   21   23   25   36                                                  
CONECT   22   20   27   37                                                  
CONECT   23   21   28   38                                                  
CONECT   24   10   26   41                                                  
CONECT   25   13   21   43                                                  
CONECT   26   19   24   44                                                  
CONECT   27   22   40   42                                                  
CONECT   28   23   43   44                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39    2   15                                                       
CONECT   40    9   27                                                       
CONECT   41   16   24                                                       
CONECT   42   14   27                                                       
CONECT   43   25   28                                                       
CONECT   44   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0037743
HETATM    1  C1  UNL     1       3.567   1.959   1.925  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.357   0.766   1.216  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.167   0.414   0.627  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.050   1.203   0.682  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.174   0.853   0.085  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.268   1.818   0.142  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.873   3.107   0.233  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.631   4.130   0.302  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.165   5.439   0.401  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.980   6.540   0.483  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.531   7.846   0.578  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.363   6.310   0.463  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.848   5.029   0.363  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.223   4.772   0.334  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.992   3.934   0.281  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.476   2.654   0.190  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.714   2.454   0.170  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.591   1.536   0.119  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.183   0.372   0.053  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.653  -0.600  -0.772  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.056  -0.448  -0.814  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.645  -1.667  -0.714  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.842  -2.246  -2.088  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.625  -2.392  -2.764  1.00  0.00           O  
HETATM   25  C17 UNL     1      -6.566  -3.571  -2.089  1.00  0.00           C  
HETATM   26  O9  UNL     1      -7.770  -3.465  -1.427  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.763  -2.460   0.167  1.00  0.00           C  
HETATM   28  O10 UNL     1      -5.011  -2.122   1.507  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.387  -1.965  -0.188  1.00  0.00           C  
HETATM   30  O11 UNL     1      -2.589  -1.912   0.967  1.00  0.00           O  
HETATM   31  C20 UNL     1      -0.218  -0.318  -0.566  1.00  0.00           C  
HETATM   32  C21 UNL     1       0.915  -1.152  -0.638  1.00  0.00           C  
HETATM   33  C22 UNL     1       2.104  -0.804  -0.053  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.150  -1.676  -0.184  1.00  0.00           O  
HETATM   35  C23 UNL     1       4.404  -1.635   0.409  1.00  0.00           C  
HETATM   36  O13 UNL     1       5.158  -0.692  -0.362  1.00  0.00           O  
HETATM   37  C24 UNL     1       6.410  -0.556   0.279  1.00  0.00           C  
HETATM   38  C25 UNL     1       7.143   0.593  -0.326  1.00  0.00           C  
HETATM   39  C26 UNL     1       7.213  -1.823   0.097  1.00  0.00           C  
HETATM   40  O14 UNL     1       8.301  -1.642  -0.773  1.00  0.00           O  
HETATM   41  C27 UNL     1       6.335  -2.901  -0.481  1.00  0.00           C  
HETATM   42  O15 UNL     1       7.013  -4.093  -0.482  1.00  0.00           O  
HETATM   43  C28 UNL     1       5.060  -2.972   0.369  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.307  -3.545   1.594  1.00  0.00           O  
HETATM   45  H1  UNL     1       3.219   1.884   2.996  1.00  0.00           H  
HETATM   46  H2  UNL     1       4.668   2.221   1.961  1.00  0.00           H  
HETATM   47  H3  UNL     1       3.025   2.775   1.441  1.00  0.00           H  
HETATM   48  H4  UNL     1       1.097   2.150   1.208  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.097   5.599   0.415  1.00  0.00           H  
HETATM   50  H6  UNL     1      -1.281   8.355   1.384  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.035   7.162   0.524  1.00  0.00           H  
HETATM   52  H8  UNL     1      -5.843   5.532   0.474  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.347  -0.526  -1.850  1.00  0.00           H  
HETATM   54  H10 UNL     1      -6.680  -1.539  -0.288  1.00  0.00           H  
HETATM   55  H11 UNL     1      -6.452  -1.532  -2.673  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.816  -3.054  -3.505  1.00  0.00           H  
HETATM   57  H13 UNL     1      -6.786  -3.816  -3.162  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.916  -4.396  -1.720  1.00  0.00           H  
HETATM   59  H15 UNL     1      -7.592  -3.336  -0.461  1.00  0.00           H  
HETATM   60  H16 UNL     1      -4.864  -3.562   0.045  1.00  0.00           H  
HETATM   61  H17 UNL     1      -4.830  -2.931   2.067  1.00  0.00           H  
HETATM   62  H18 UNL     1      -2.857  -2.643  -0.891  1.00  0.00           H  
HETATM   63  H19 UNL     1      -1.732  -2.377   0.854  1.00  0.00           H  
HETATM   64  H20 UNL     1      -1.075  -0.664  -1.084  1.00  0.00           H  
HETATM   65  H21 UNL     1       0.821  -2.079  -1.173  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.350  -1.254   1.445  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.283  -0.376   1.374  1.00  0.00           H  
HETATM   68  H24 UNL     1       7.839   0.185  -1.109  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.472   1.301  -0.865  1.00  0.00           H  
HETATM   70  H26 UNL     1       7.811   1.126   0.404  1.00  0.00           H  
HETATM   71  H27 UNL     1       7.645  -2.155   1.060  1.00  0.00           H  
HETATM   72  H28 UNL     1       7.966  -1.763  -1.698  1.00  0.00           H  
HETATM   73  H29 UNL     1       5.988  -2.642  -1.505  1.00  0.00           H  
HETATM   74  H30 UNL     1       6.469  -4.754  -0.982  1.00  0.00           H  
HETATM   75  H31 UNL     1       4.400  -3.687  -0.226  1.00  0.00           H  
HETATM   76  H32 UNL     1       4.634  -4.274   1.768  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   48
CONECT    5    6   31   31
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   49
CONECT   10   11   12   12
CONECT   11   50
CONECT   12   13   51
CONECT   13   14   15   15
CONECT   14   52
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   53
CONECT   21   22
CONECT   22   23   27   54
CONECT   23   24   25   55
CONECT   24   56
CONECT   25   26   57   58
CONECT   26   59
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   62
CONECT   30   63
CONECT   31   32   64
CONECT   32   33   33   65
CONECT   33   34
CONECT   34   35
CONECT   35   36   43   66
CONECT   36   37
CONECT   37   38   39   67
CONECT   38   68   69   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   43   73
CONECT   42   74
CONECT   43   44   75
CONECT   44   76
END

HMDB0037743
     RDKit          3D
Pasternoside
 76 80  0  0  0  0  0  0  0  0999 V2000
    3.5672    1.9592    1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.7658    1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    0.4139    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    1.2034    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    0.8529    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    1.8181    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    3.1066    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    4.1303    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    5.4390    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    6.5395    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    7.8456    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    6.3098    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    5.0286    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    4.7716    0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    3.9343    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    2.6539    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    2.4542    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    1.5361    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.3725    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.5996   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   -0.4477   -0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449   -1.6668   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -2.2460   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -2.3922   -2.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5659   -3.5709   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7699   -3.4650   -1.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -2.4599    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -2.1224    1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.9655   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.9116    0.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -0.3185   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -1.1517   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.8044   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.6761   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.6351    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.6918   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -0.5561    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    0.5928   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132   -1.8232    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -1.6421   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355   -2.9012   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134   -4.0930   -0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -2.9723    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070   -3.5454    1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.8841    2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    2.2212    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    2.7746    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    2.1495    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    5.5986    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    8.3547    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352    7.1621    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429    5.5323    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -0.5264   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802   -1.5391   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -1.5319   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -3.0538   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860   -3.8161   -3.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -4.3964   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5918   -3.3357   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645   -3.5622    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -2.9311    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.6425   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -2.3767    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753   -0.6636   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -2.0788   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498   -1.2538    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -0.3759    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    0.1852   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    1.3011   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    1.1265    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454   -2.1553    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665   -1.7634   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -2.6418   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -4.7539   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -3.6870   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -4.2739    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33  3  1  0
 43 35  1  0
 18  6  2  0
 29 20  1  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.5441

Monoisotopic Molecular Weight

624.169034976

IUPAC Name

3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one

Traditional Name

3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}chromen-4-one

CAS Registry Number

10576-85-9

SMILES

COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)42-14-4-3-10(5-15(14)39-2)24-26(19(34)17-12(31)6-11(30)7-16(17)41-24)44-28-23(38)21(36)25(43-28)13(32)8-29/h3-7,9,13,18,20-23,25,27-33,35-38H,8H2,1-2H3

InChI Key

ZLIPIZSDFWLLOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
O-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Ketone
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037743)
Cytoplasm (HMDB: HMDB0037743)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037743)

Source

Exogenous

Exogenous (HMDB: HMDB0037743)

Food

Food (HMDB: HMDB0037743)

Vegetable

Root vegetable

Parsnip (FooDB: FOOD00129)
Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0037743)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037743)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 237 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.96 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-1.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.36 m³·mol⁻¹	ChemAxon
Polarizability	60.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	224.667	30932474
DeepCCS	[M-H]-	222.588	30932474
DeepCCS	[M-2H]-	255.828	30932474
DeepCCS	[M+Na]+	230.492	30932474
AllCCS	[M+H]+	235.4	32859911
AllCCS	[M+H-H2O]+	234.3	32859911
AllCCS	[M+NH4]+	236.4	32859911
AllCCS	[M+Na]+	236.7	32859911
AllCCS	[M-H]-	231.3	32859911
AllCCS	[M+Na-2H]-	233.8	32859911
AllCCS	[M+HCOO]-	236.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pasternoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5858.4	Standard polar	33892256
Pasternoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5058.9	Standard non polar	33892256
Pasternoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5662.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pasternoside,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5387.2	Semi standard non polar	33892256
Pasternoside,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5357.8	Semi standard non polar	33892256
Pasternoside,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5382.4	Semi standard non polar	33892256
Pasternoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5379.2	Semi standard non polar	33892256
Pasternoside,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5378.2	Semi standard non polar	33892256
Pasternoside,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5397.3	Semi standard non polar	33892256
Pasternoside,1TMS,isomer #7	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5410.0	Semi standard non polar	33892256
Pasternoside,1TMS,isomer #8	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5397.9	Semi standard non polar	33892256
Pasternoside,1TMS,isomer #9	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5403.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5287.3	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5231.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5242.1	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5230.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5249.9	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5262.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5287.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #16	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5292.3	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #17	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5279.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #18	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5278.7	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #19	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5270.0	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5277.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5289.7	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #21	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5302.5	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #22	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5276.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #23	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5268.5	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #24	COC1=CC(C2=C(OC3OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5299.6	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5267.3	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #26	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5279.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #27	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5266.9	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5258.9	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #29	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5266.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5272.6	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #30	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5279.2	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #31	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5287.1	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #32	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5273.6	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #33	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5313.7	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #34	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5300.8	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #35	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5289.6	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #36	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5265.1	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5266.6	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5282.1	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5293.3	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5261.5	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5282.1	Semi standard non polar	33892256
Pasternoside,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5243.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5136.9	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5128.8	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5156.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5108.4	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5130.8	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5173.6	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5149.8	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5169.9	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5131.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5150.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5135.6	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5165.3	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5152.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #21	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5106.3	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5126.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #23	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5176.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #24	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5128.5	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #25	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5150.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #26	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5148.4	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #27	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5169.5	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5167.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5069.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5141.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5116.3	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #31	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5082.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #32	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5114.4	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #33	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5139.5	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #34	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5168.5	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #35	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5079.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #36	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5042.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #37	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5072.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #38	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5102.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #39	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5130.8	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5166.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #40	COC1=CC(C2=C(OC3OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5126.8	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #41	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5103.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #42	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5124.8	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #43	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5146.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #44	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5089.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #45	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5106.5	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #46	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5126.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #47	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5137.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #48	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5150.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #49	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5172.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5187.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5137.6	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #51	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5167.4	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #52	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5146.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #53	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5168.4	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #54	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5191.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #55	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5132.8	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5107.6	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #57	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5127.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #58	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5157.5	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #59	COC1=CC(C2=C(OC3OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5177.5	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5141.8	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #60	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5148.5	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #61	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5169.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #62	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5133.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #63	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5153.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #64	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5178.5	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #65	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5120.6	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #66	COC1=CC(C2=C(OC3OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5165.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #67	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5148.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #68	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5171.3	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #69	COC1=CC(C2=C(OC3OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5135.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5163.3	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #70	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5113.8	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #71	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5140.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #72	COC1=CC(C2=C(OC3OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5164.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #73	COC1=CC(C2=C(OC3OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5188.4	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #74	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5152.6	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #75	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5087.7	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #76	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5133.6	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #77	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5151.3	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #78	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5095.6	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #79	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5117.3	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5135.9	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #80	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5152.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #81	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5113.1	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #82	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5190.2	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #83	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5153.0	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #84	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5143.3	Semi standard non polar	33892256
Pasternoside,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5106.7	Semi standard non polar	33892256
Pasternoside,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5629.0	Semi standard non polar	33892256
Pasternoside,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5599.4	Semi standard non polar	33892256
Pasternoside,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5613.9	Semi standard non polar	33892256
Pasternoside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5611.2	Semi standard non polar	33892256
Pasternoside,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5595.9	Semi standard non polar	33892256
Pasternoside,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5636.2	Semi standard non polar	33892256
Pasternoside,1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5647.4	Semi standard non polar	33892256
Pasternoside,1TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5586.5	Semi standard non polar	33892256
Pasternoside,1TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5597.8	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5656.7	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5605.3	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5609.6	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5597.9	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5625.7	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5641.6	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5645.2	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5642.5	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5629.8	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5631.9	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5618.2	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5641.8	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5649.9	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5668.8	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #22	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5642.8	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #23	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5626.0	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #24	COC1=CC(C2=C(OC3OC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5647.6	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5641.1	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5666.5	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #27	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5644.9	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5621.5	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5642.7	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5645.5	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5655.9	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #31	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5657.7	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #32	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5638.8	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #33	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5680.7	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #34	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5675.9	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #35	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5658.4	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #36	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O)C1O	5647.4	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(C(O)CO[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5632.9	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5661.7	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5677.1	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5625.9	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5641.6	Semi standard non polar	33892256
Pasternoside,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(C(O)CO)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5620.9	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 - Pasternoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i3-9700064000-9d09bd54b248bedda8aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (1 TMS) - 70eV, Positive	splash10-004i-9600007000-f5819416d1af2da7ad9f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pasternoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	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 - Pasternoside 10V, Positive-QTOF	splash10-03fr-0101903000-96a52ec98cb05a7e0d0c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 20V, Positive-QTOF	splash10-014i-0209700000-fa9f5fd712e46d5cf73a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 40V, Positive-QTOF	splash10-014i-5309300000-4f63cd1a4ace7d9afe0a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 10V, Negative-QTOF	splash10-08mi-5302966000-4221a21d9a66c2537d82	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 20V, Negative-QTOF	splash10-08fr-2201901000-3aba3e02e461b57ff9ba	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 40V, Negative-QTOF	splash10-0900-5419500000-4b11e69688ce9b0cec3a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 10V, Positive-QTOF	splash10-004i-0000009000-2d7dfb6c8050c5654c90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 20V, Positive-QTOF	splash10-004i-0000009000-568e0f2cc475c3dc4071	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 40V, Positive-QTOF	splash10-0v00-1901103000-ac19fff8e8e623f1d38b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 10V, Negative-QTOF	splash10-00di-0000009000-5dcc097f9e6d99519dd1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 20V, Negative-QTOF	splash10-00di-0300109000-a425c23743350c9afeab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pasternoside 40V, Negative-QTOF	splash10-0gbi-2933301000-68bb657d6dc575498a70	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB016875

KNApSAcK ID

C00056832

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752224

PDB ID

Not Available

ChEBI ID

Not Available

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 Pasternoside (HMDB0037743)

MOL for HMDB0037743 (Pasternoside)

3D MOL for HMDB0037743 (Pasternoside)

3D SDF for HMDB0037743 (Pasternoside)

3D-SDF for HMDB0037743 (Pasternoside)

PDB for HMDB0037743 (Pasternoside)

3D PDB for HMDB0037743 (Pasternoside)

SMILES for HMDB0037743 (Pasternoside)

INCHI for HMDB0037743 (Pasternoside)

Structure for HMDB0037743 (Pasternoside)

3D Structure for HMDB0037743 (Pasternoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra