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Showing metabocard for Vaccinoside (HMDB0034733)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:38:07 UTC
Update Date2022-03-07 02:54:13 UTC
HMDB IDHMDB0034733
Secondary Accession Numbers
  • HMDB34733
Metabolite Identification
Common NameVaccinoside
DescriptionVaccinoside belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review a small amount of articles have been published on Vaccinoside.
Structure
Data?1563862611
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034733 (Vaccinoside)


  Mrv0541 05061308022D          

 38 41  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034733 (Vaccinoside)

HMDB0034733
     RDKit          3D
Vaccinoside
 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0034733 (Vaccinoside)


  Mrv0541 05061308022D          

 38 41  0  0  0  0            999 V2000
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 36 11  1  0  0  0  0
 36 17  1  0  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034733

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2OC=C(C3C=CC(O)(COC(=O)\C=C\C4=CC=C(O)C=C4)C23)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/b6-3+

> <INCHI_KEY>
WJPRKOJNQIZCGY-ZZXKWVIFSA-N

> <FORMULA>
C25H28O13

> <MOLECULAR_WEIGHT>
536.482

> <EXACT_MASS>
536.152990982

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
52.668600736212056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5622886276666665

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.397900300827887

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0966800307769455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847602026636

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
126.56599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034733 (Vaccinoside)

HMDB0034733
     RDKit          3D
Vaccinoside
 66 69  0  0  0  0  0  0  0  0999 V2000
    3.3314    0.7667   -2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.1800   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.1286   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -0.4659    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754   -0.5121    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -1.1728    2.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570   -1.2589    2.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1353   -0.6987    2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4025   -0.8063    2.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9279   -0.0536    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642    0.0413    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.3822   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -0.4286   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    0.8512   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    1.3667    0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.9282   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    1.9357   -2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    0.8742   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    1.0720   -3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    2.1094   -4.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    2.1427   -4.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    3.0529   -4.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.1569   -3.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -0.8013   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.3710   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.0782   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -0.8800    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -1.6407    0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.7922    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801   -1.6855    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6354   -0.9320    0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    0.0623    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406   -0.1970    2.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -0.2486    2.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457   -1.5918    3.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    0.0116    2.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    1.3727    1.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.7993   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031    0.5982   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -0.9283    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467   -1.6276    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774   -1.7884    3.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284   -0.0798    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067    0.3833    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5523    0.5640   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -0.9646   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.1514   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    0.6563    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    2.6740   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    2.6466   -3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.1134   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    3.1037   -5.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.2125   -3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -1.1791   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -1.6087    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -0.1799   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -2.3599   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588   -2.3447    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0459   -1.0570   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    1.1491    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369    0.1580    3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404    0.4123    3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -1.7343    4.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -0.1606    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    1.4864    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.7791   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 11  5  1  0
 38 14  1  0
 38 18  1  0
 36 27  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
M  END
Download

PDB for HMDB0034733 (Vaccinoside)

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      -2.012   1.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.346  -1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.679  -1.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.346   1.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.680  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.679  -2.786   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.989  -1.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.012  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.680   1.064   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.655  -3.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.122  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.013   1.834   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.655  -5.096   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.949  -1.883   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.989  -2.786   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1    4   12                                                       
CONECT    2    5   12                                                       
CONECT    3    6   12                                                       
CONECT    4    1   13                                                       
CONECT    5    2   13                                                       
CONECT    6    3   17                                                       
CONECT    7    8   14                                                       
CONECT    8    7   25                                                       
CONECT    9   16   26                                                       
CONECT   10   15   35                                                       
CONECT   11   25   36                                                       
CONECT   12    1    2    3                                                  
CONECT   13    4    5   27                                                  
CONECT   14    7   15   18                                                  
CONECT   15   10   14   22                                                  
CONECT   16    9   19   37                                                  
CONECT   17    6   28   36                                                  
CONECT   18   14   23   25                                                  
CONECT   19   16   20   29                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   24   31                                                  
CONECT   22   15   32   33                                                  
CONECT   23   18   35   38                                                  
CONECT   24   21   37   38                                                  
CONECT   25    8   11   18   34                                             
CONECT   26    9                                                            
CONECT   27   13                                                            
CONECT   28   17                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   22                                                            
CONECT   34   25                                                            
CONECT   35   10   23                                                       
CONECT   36   11   17                                                       
CONECT   37   16   24                                                       
CONECT   38   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END
Download

3D PDB for HMDB0034733 (Vaccinoside)

COMPND    HMDB0034733
HETATM    1  O1  UNL     1       3.331   0.767  -2.215  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.542   0.180  -1.130  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.928   0.129  -0.606  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.216  -0.466   0.517  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.575  -0.512   1.024  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.802  -1.173   2.242  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.057  -1.259   2.785  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.135  -0.699   2.150  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.402  -0.806   2.734  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.928  -0.054   0.964  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.664   0.041   0.403  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.497  -0.382  -0.481  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.144  -0.429  -0.791  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.411   0.851  -0.723  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.444   1.367   0.583  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.971   1.928  -1.571  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.370   1.936  -2.774  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.610   0.874  -2.780  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.874   1.072  -3.476  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.183   2.109  -4.425  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.329   2.143  -4.942  1.00  0.00           O  
HETATM   22  O6  UNL     1      -1.245   3.053  -4.766  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.817   0.157  -3.160  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.435  -0.801  -2.242  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.812  -0.371  -1.016  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.933  -0.078  -0.196  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.982  -0.880   0.918  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.170  -1.641   0.819  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.270  -0.792   0.652  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.480  -1.686   0.448  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.635  -0.932   0.272  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.519   0.062   1.876  1.00  0.00           C  
HETATM   33  O11 UNL     1      -6.741  -0.197   2.466  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.408  -0.249   2.866  1.00  0.00           C  
HETATM   35  O12 UNL     1      -4.546  -1.592   3.207  1.00  0.00           O  
HETATM   36  C24 UNL     1      -3.106   0.012   2.134  1.00  0.00           C  
HETATM   37  O13 UNL     1      -3.161   1.373   1.759  1.00  0.00           O  
HETATM   38  C25 UNL     1      -0.981   0.799  -1.293  1.00  0.00           C  
HETATM   39  H1  UNL     1       5.703   0.598  -1.179  1.00  0.00           H  
HETATM   40  H2  UNL     1       4.411  -0.928   1.068  1.00  0.00           H  
HETATM   41  H3  UNL     1       5.947  -1.628   2.764  1.00  0.00           H  
HETATM   42  H4  UNL     1       8.177  -1.788   3.743  1.00  0.00           H  
HETATM   43  H5  UNL     1      10.728  -0.080   3.389  1.00  0.00           H  
HETATM   44  H6  UNL     1       9.807   0.383   0.481  1.00  0.00           H  
HETATM   45  H7  UNL     1       7.552   0.564  -0.540  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.018  -0.965  -1.765  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.666  -1.151  -0.045  1.00  0.00           H  
HETATM   48  H10 UNL     1       0.082   0.656   1.195  1.00  0.00           H  
HETATM   49  H11 UNL     1       1.749   2.674  -1.330  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.624   2.647  -3.589  1.00  0.00           H  
HETATM   51  H13 UNL     1      -0.211  -0.113  -3.121  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.806   3.104  -5.684  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.803   0.212  -3.627  1.00  0.00           H  
HETATM   54  H16 UNL     1      -1.241  -1.179  -0.560  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.161  -1.609   0.998  1.00  0.00           H  
HETATM   56  H18 UNL     1      -5.177  -0.180  -0.269  1.00  0.00           H  
HETATM   57  H19 UNL     1      -6.345  -2.360  -0.422  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.659  -2.345   1.324  1.00  0.00           H  
HETATM   59  H21 UNL     1      -8.046  -1.057  -0.614  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.451   1.149   1.625  1.00  0.00           H  
HETATM   61  H23 UNL     1      -6.737   0.158   3.389  1.00  0.00           H  
HETATM   62  H24 UNL     1      -4.440   0.412   3.752  1.00  0.00           H  
HETATM   63  H25 UNL     1      -4.356  -1.734   4.148  1.00  0.00           H  
HETATM   64  H26 UNL     1      -2.284  -0.161   2.860  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.478   1.486   0.842  1.00  0.00           H  
HETATM   66  H28 UNL     1      -1.452   1.779  -1.069  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   39
CONECT    4    5   40
CONECT    5    6    6   11
CONECT    6    7   41
CONECT    7    8    8   42
CONECT    8    9   10
CONECT    9   43
CONECT   10   11   11   44
CONECT   11   45
CONECT   12   13
CONECT   13   14   46   47
CONECT   14   15   16   38
CONECT   15   48
CONECT   16   17   17   49
CONECT   17   18   50
CONECT   18   19   38   51
CONECT   19   20   23   23
CONECT   20   21   21   22
CONECT   22   52
CONECT   23   24   53
CONECT   24   25
CONECT   25   26   38   54
CONECT   26   27
CONECT   27   28   36   55
CONECT   28   29
CONECT   29   30   32   56
CONECT   30   31   57   58
CONECT   31   59
CONECT   32   33   34   60
CONECT   33   61
CONECT   34   35   36   62
CONECT   35   63
CONECT   36   37   64
CONECT   37   65
CONECT   38   66
END
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SMILES for HMDB0034733 (Vaccinoside)

OCC1OC(OC2OC=C(C3C=CC(O)(COC(=O)\C=C\C4=CC=C(O)C=C4)C23)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0034733 (Vaccinoside)

InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/b6-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
7-Hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,7H,7ah-cyclopenta[c]pyran-4-carboxylateHMDB
Chemical FormulaC25H28O13
Average Molecular Weight536.482
Monoisotopic Molecular Weight536.152990982
IUPAC Name7-hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
Traditional Name7-hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7aH-cyclopenta[c]pyran-4-carboxylic acid
CAS Registry Number36138-58-6
SMILES
OCC1OC(OC2OC=C(C3C=CC(O)(COC(=O)\C=C\C4=CC=C(O)C=C4)C23)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/b6-3+
InChI KeyWJPRKOJNQIZCGY-ZZXKWVIFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentIridoid O-glycosides
Alternative Parents
Substituents
  • Iridoid o-glycoside
  • Coumaric acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hexose monosaccharide
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Glycosyl compound
  • Iridoid-skeleton
  • O-glycosyl compound
  • Monoterpenoid
  • Bicyclic monoterpenoid
  • Aromatic monoterpenoid
  • Styrene
  • Fatty acid ester
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Fatty acyl
  • Oxane
  • Monocyclic benzene moiety
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Vinylogous ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Acetal
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point150 - 153 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility126900 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP0.01ALOGPS
logP-0.56ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area212.67 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity126.57 m³·mol⁻¹ChemAxon
Polarizability52.67 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-238.630932474
DeepCCS[M+Na]+214.02530932474
AllCCS[M+H]+219.132859911
AllCCS[M+H-H2O]+217.632859911
AllCCS[M+NH4]+220.532859911
AllCCS[M+Na]+220.932859911
AllCCS[M-H]-211.032859911
AllCCS[M+Na-2H]-212.332859911
AllCCS[M+HCOO]-213.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.82 minutes32390414
Predicted by Siyang on May 30, 202210.8547 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.54 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid228.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1622.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid199.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid100.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid179.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid303.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid380.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)522.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid747.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid239.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1032.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid262.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate383.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA296.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water122.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VaccinosideOCC1OC(OC2OC=C(C3C=CC(O)(COC(=O)\C=C\C4=CC=C(O)C=C4)C23)C(O)=O)C(O)C(O)C1O6034.9Standard polar33892256
VaccinosideOCC1OC(OC2OC=C(C3C=CC(O)(COC(=O)\C=C\C4=CC=C(O)C=C4)C23)C(O)=O)C(O)C(O)C1O4198.1Standard non polar33892256
VaccinosideOCC1OC(OC2OC=C(C3C=CC(O)(COC(=O)\C=C\C4=CC=C(O)C=C4)C23)C(O)=O)C(O)C(O)C1O4811.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Vaccinoside,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O)C1O4702.7Semi standard non polar33892256
Vaccinoside,1TMS,isomer #2C[Si](C)(C)OC1(COC(=O)/C=C/C2=CC=C(O)C=C2)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C214747.3Semi standard non polar33892256
Vaccinoside,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C32)C=C14740.0Semi standard non polar33892256
Vaccinoside,1TMS,isomer #4C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14641.5Semi standard non polar33892256
Vaccinoside,1TMS,isomer #5C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O4687.1Semi standard non polar33892256
Vaccinoside,1TMS,isomer #6C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C1O4677.5Semi standard non polar33892256
Vaccinoside,1TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C1O4680.9Semi standard non polar33892256
Vaccinoside,2TMS,isomer #1C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O)C1O4524.2Semi standard non polar33892256
Vaccinoside,2TMS,isomer #10C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C1O4667.6Semi standard non polar33892256
Vaccinoside,2TMS,isomer #11C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)OC(CO)C(O)C1O4685.1Semi standard non polar33892256
Vaccinoside,2TMS,isomer #12C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C14556.5Semi standard non polar33892256
Vaccinoside,2TMS,isomer #13C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C32)C=C14658.7Semi standard non polar33892256
Vaccinoside,2TMS,isomer #14C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C32)C=C14654.4Semi standard non polar33892256
Vaccinoside,2TMS,isomer #15C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C32)C=C14663.9Semi standard non polar33892256
Vaccinoside,2TMS,isomer #16C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14515.4Semi standard non polar33892256
Vaccinoside,2TMS,isomer #17C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14506.2Semi standard non polar33892256
Vaccinoside,2TMS,isomer #18C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14520.3Semi standard non polar33892256
Vaccinoside,2TMS,isomer #19C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C1O4614.1Semi standard non polar33892256
Vaccinoside,2TMS,isomer #2C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C(O)C1O4689.1Semi standard non polar33892256
Vaccinoside,2TMS,isomer #20C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O[Si](C)(C)C4621.6Semi standard non polar33892256
Vaccinoside,2TMS,isomer #21C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C1O[Si](C)(C)C4621.3Semi standard non polar33892256
Vaccinoside,2TMS,isomer #3C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O)C1O4671.0Semi standard non polar33892256
Vaccinoside,2TMS,isomer #4C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O4644.5Semi standard non polar33892256
Vaccinoside,2TMS,isomer #5C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O4647.1Semi standard non polar33892256
Vaccinoside,2TMS,isomer #6C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C4644.1Semi standard non polar33892256
Vaccinoside,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C32)C=C14714.1Semi standard non polar33892256
Vaccinoside,2TMS,isomer #8C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C4595.4Semi standard non polar33892256
Vaccinoside,2TMS,isomer #9C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C1O4675.7Semi standard non polar33892256
Vaccinoside,3TMS,isomer #1C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C(O)C1O4460.4Semi standard non polar33892256
Vaccinoside,3TMS,isomer #10C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O4575.7Semi standard non polar33892256
Vaccinoside,3TMS,isomer #11C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O4557.0Semi standard non polar33892256
Vaccinoside,3TMS,isomer #12C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C4569.8Semi standard non polar33892256
Vaccinoside,3TMS,isomer #13C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4546.3Semi standard non polar33892256
Vaccinoside,3TMS,isomer #14C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4560.4Semi standard non polar33892256
Vaccinoside,3TMS,isomer #15C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4562.6Semi standard non polar33892256
Vaccinoside,3TMS,isomer #16C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C4485.5Semi standard non polar33892256
Vaccinoside,3TMS,isomer #17C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C32)C=C14607.8Semi standard non polar33892256
Vaccinoside,3TMS,isomer #18C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C32)C=C14581.8Semi standard non polar33892256
Vaccinoside,3TMS,isomer #19C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C32)C=C14612.7Semi standard non polar33892256
Vaccinoside,3TMS,isomer #2C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O)C1O4433.0Semi standard non polar33892256
Vaccinoside,3TMS,isomer #20C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C4467.1Semi standard non polar33892256
Vaccinoside,3TMS,isomer #21C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C4447.7Semi standard non polar33892256
Vaccinoside,3TMS,isomer #22C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C4474.5Semi standard non polar33892256
Vaccinoside,3TMS,isomer #23C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C1O4578.1Semi standard non polar33892256
Vaccinoside,3TMS,isomer #24C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C1O[Si](C)(C)C4577.8Semi standard non polar33892256
Vaccinoside,3TMS,isomer #25C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)OC(CO)C(O)C1O[Si](C)(C)C4574.2Semi standard non polar33892256
Vaccinoside,3TMS,isomer #26C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C14431.1Semi standard non polar33892256
Vaccinoside,3TMS,isomer #27C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C14403.3Semi standard non polar33892256
Vaccinoside,3TMS,isomer #28C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C14436.0Semi standard non polar33892256
Vaccinoside,3TMS,isomer #29C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C32)C=C14558.5Semi standard non polar33892256
Vaccinoside,3TMS,isomer #3C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O4432.5Semi standard non polar33892256
Vaccinoside,3TMS,isomer #30C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C32)C=C14563.3Semi standard non polar33892256
Vaccinoside,3TMS,isomer #31C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C32)C=C14554.0Semi standard non polar33892256
Vaccinoside,3TMS,isomer #32C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14419.7Semi standard non polar33892256
Vaccinoside,3TMS,isomer #33C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14429.6Semi standard non polar33892256
Vaccinoside,3TMS,isomer #34C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14412.3Semi standard non polar33892256
Vaccinoside,3TMS,isomer #35C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C4542.9Semi standard non polar33892256
Vaccinoside,3TMS,isomer #4C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O4412.2Semi standard non polar33892256
Vaccinoside,3TMS,isomer #5C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C4429.3Semi standard non polar33892256
Vaccinoside,3TMS,isomer #6C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O)C(O)C1O4596.5Semi standard non polar33892256
Vaccinoside,3TMS,isomer #7C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O4595.3Semi standard non polar33892256
Vaccinoside,3TMS,isomer #8C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O4576.8Semi standard non polar33892256
Vaccinoside,3TMS,isomer #9C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C4590.3Semi standard non polar33892256
Vaccinoside,4TMS,isomer #1C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O)C(O)C1O4349.4Semi standard non polar33892256
Vaccinoside,4TMS,isomer #10C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4335.7Semi standard non polar33892256
Vaccinoside,4TMS,isomer #11C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O4492.2Semi standard non polar33892256
Vaccinoside,4TMS,isomer #12C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O4454.0Semi standard non polar33892256
Vaccinoside,4TMS,isomer #13C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C4484.5Semi standard non polar33892256
Vaccinoside,4TMS,isomer #14C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4483.1Semi standard non polar33892256
Vaccinoside,4TMS,isomer #15C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4512.1Semi standard non polar33892256
Vaccinoside,4TMS,isomer #16C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4501.1Semi standard non polar33892256
Vaccinoside,4TMS,isomer #17C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4458.5Semi standard non polar33892256
Vaccinoside,4TMS,isomer #18C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4483.8Semi standard non polar33892256
Vaccinoside,4TMS,isomer #19C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4470.2Semi standard non polar33892256
Vaccinoside,4TMS,isomer #2C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O4373.1Semi standard non polar33892256
Vaccinoside,4TMS,isomer #20C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4494.2Semi standard non polar33892256
Vaccinoside,4TMS,isomer #21C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C4362.7Semi standard non polar33892256
Vaccinoside,4TMS,isomer #22C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C4331.2Semi standard non polar33892256
Vaccinoside,4TMS,isomer #23C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C4370.0Semi standard non polar33892256
Vaccinoside,4TMS,isomer #24C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C32)C=C14470.9Semi standard non polar33892256
Vaccinoside,4TMS,isomer #25C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C32)C=C14496.7Semi standard non polar33892256
Vaccinoside,4TMS,isomer #26C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C32)C=C14476.1Semi standard non polar33892256
Vaccinoside,4TMS,isomer #27C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C4347.9Semi standard non polar33892256
Vaccinoside,4TMS,isomer #28C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C4376.5Semi standard non polar33892256
Vaccinoside,4TMS,isomer #29C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C4346.9Semi standard non polar33892256
Vaccinoside,4TMS,isomer #3C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O4334.1Semi standard non polar33892256
Vaccinoside,4TMS,isomer #30C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C4495.2Semi standard non polar33892256
Vaccinoside,4TMS,isomer #31C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C14316.7Semi standard non polar33892256
Vaccinoside,4TMS,isomer #32C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C14340.8Semi standard non polar33892256
Vaccinoside,4TMS,isomer #33C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C14311.7Semi standard non polar33892256
Vaccinoside,4TMS,isomer #34C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C32)C=C14479.1Semi standard non polar33892256
Vaccinoside,4TMS,isomer #35C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14334.2Semi standard non polar33892256
Vaccinoside,4TMS,isomer #4C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C4373.1Semi standard non polar33892256
Vaccinoside,4TMS,isomer #5C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O4335.0Semi standard non polar33892256
Vaccinoside,4TMS,isomer #6C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O4306.1Semi standard non polar33892256
Vaccinoside,4TMS,isomer #7C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C4331.0Semi standard non polar33892256
Vaccinoside,4TMS,isomer #8C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4315.8Semi standard non polar33892256
Vaccinoside,4TMS,isomer #9C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4356.2Semi standard non polar33892256
Vaccinoside,5TMS,isomer #1C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O4259.5Semi standard non polar33892256
Vaccinoside,5TMS,isomer #10C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4251.8Semi standard non polar33892256
Vaccinoside,5TMS,isomer #11C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4364.9Semi standard non polar33892256
Vaccinoside,5TMS,isomer #12C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4401.7Semi standard non polar33892256
Vaccinoside,5TMS,isomer #13C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4382.0Semi standard non polar33892256
Vaccinoside,5TMS,isomer #14C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4436.7Semi standard non polar33892256
Vaccinoside,5TMS,isomer #15C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4394.1Semi standard non polar33892256
Vaccinoside,5TMS,isomer #16C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C4243.4Semi standard non polar33892256
Vaccinoside,5TMS,isomer #17C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C4265.7Semi standard non polar33892256
Vaccinoside,5TMS,isomer #18C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C4232.8Semi standard non polar33892256
Vaccinoside,5TMS,isomer #19C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C32)C=C14390.4Semi standard non polar33892256
Vaccinoside,5TMS,isomer #2C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O4243.0Semi standard non polar33892256
Vaccinoside,5TMS,isomer #20C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C4251.1Semi standard non polar33892256
Vaccinoside,5TMS,isomer #21C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C14226.9Semi standard non polar33892256
Vaccinoside,5TMS,isomer #3C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)(O[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C4260.6Semi standard non polar33892256
Vaccinoside,5TMS,isomer #4C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4239.8Semi standard non polar33892256
Vaccinoside,5TMS,isomer #5C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4273.4Semi standard non polar33892256
Vaccinoside,5TMS,isomer #6C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4254.3Semi standard non polar33892256
Vaccinoside,5TMS,isomer #7C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4217.4Semi standard non polar33892256
Vaccinoside,5TMS,isomer #8C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4248.9Semi standard non polar33892256
Vaccinoside,5TMS,isomer #9C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4236.8Semi standard non polar33892256
Vaccinoside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O)C1O4908.4Semi standard non polar33892256
Vaccinoside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1(COC(=O)/C=C/C2=CC=C(O)C=C2)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C214973.8Semi standard non polar33892256
Vaccinoside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C32)C=C14971.7Semi standard non polar33892256
Vaccinoside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14875.6Semi standard non polar33892256
Vaccinoside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O4927.3Semi standard non polar33892256
Vaccinoside,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C1O4920.3Semi standard non polar33892256
Vaccinoside,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C1O4926.5Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O)C1O4958.1Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C1O5075.6Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)OC(CO)C(O)C1O5090.6Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C15010.7Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C32)C=C15072.6Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C32)C=C15063.7Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C32)C=C15073.0Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14973.4Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14953.3Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C14977.8Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C1O5040.3Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O5061.7Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C5047.2Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C1O[Si](C)(C)C(C)(C)C5039.4Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O)C(O)C1O5063.1Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5040.6Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5037.1Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5031.2Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C(C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C32)C=C15129.5Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C5022.3Semi standard non polar33892256
Vaccinoside,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C(O)C1O5086.8Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O5072.9Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5175.5Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5167.6Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5169.1Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5137.4Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5151.9Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5151.3Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C5141.3Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C(C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C32)C=C15220.3Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C(C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C32)C=C15206.8Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O[Si](C)(C)C(C)(C)C)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C32)C=C15219.2Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)C23)C(O)C(O)C1O5071.6Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C5084.9Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C5067.2Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC2(COC(=O)/C=C/C1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C5086.9Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C1O5177.1Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C(O)C1O[Si](C)(C)C(C)(C)C5163.9Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C5166.3Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C15086.2Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C15084.0Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C15079.3Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C32)C=C15175.1Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5045.8Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C32)C=C15185.1Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2(O)C=CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C32)C=C15175.2Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C15043.1Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C15047.2Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC2(O)COC(=O)/C=C/C1=CC=C(O)C=C15035.8Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5145.7Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5030.1Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(COC(=O)/C=C/C4=CC=C(O)C=C4)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5045.3Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O5194.2Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5174.3Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5160.1Semi standard non polar33892256
Vaccinoside,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(COC(=O)/C=C/C4=CC=C(O)C=C4)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5163.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ur-9774340000-7bc90acd519cae8346282017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (2 TMS) - 70eV, Positivesplash10-0fsi-9732145000-8622e82d38dac57f425b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vaccinoside GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 10V, Positive-QTOFsplash10-092j-0729050000-c49239f0497ec3e6c4712016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 20V, Positive-QTOFsplash10-06tb-0928010000-c9847b48918935a70bfc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 40V, Positive-QTOFsplash10-03dj-1962000000-8852659910f5410ce5922016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 10V, Negative-QTOFsplash10-01vt-1907150000-1c164682ae3d459e1c542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 20V, Negative-QTOFsplash10-03ka-1905010000-ded0b2866973d5f28f402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 40V, Negative-QTOFsplash10-01vn-6937000000-56ac994c107f1a0dbf442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 10V, Negative-QTOFsplash10-014r-0906480000-00d37e6e2fd8bb8da1c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 20V, Negative-QTOFsplash10-014i-1902210000-03f6f6cb3b9e6f277a3d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 40V, Negative-QTOFsplash10-014i-2900000000-1242c6884f70ff6863422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 10V, Positive-QTOFsplash10-00kr-0104090000-4d62f747df569801d6f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 20V, Positive-QTOFsplash10-05n1-0819230000-e7861b79193d5eb7020c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vaccinoside 40V, Positive-QTOFsplash10-014j-1925300000-be5ee4460dce642854802021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013275
KNApSAcK IDC00010627
Chemspider ID57488271
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751614
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1845431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.