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Showing metabocard for Capsianoside I (HMDB0002318)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:47 UTC
Update Date2022-03-07 02:49:14 UTC
HMDB IDHMDB0002318
Secondary Accession Numbers
  • HMDB02318
Metabolite Identification
Common NameCapsianoside I
DescriptionCapsianosides are acyclic diterpene glycosides, water-soluble constituents present in the fruits of Paprika (Paprika Capsicum annuum L. var. grossum Bailey) and Jalapeno (Jalapeno Capsicum annuum L. var. annuum), that are used as vegetables and spices. Paprika is known for its high vitamin C content and has been isolated from Hungarian paprika in large amounts. Jalapeno is a stimulating spice which contains capsaicin and related compounds in its fruits and veins. (PMID: 17015971 ). The genus Capsicum (Solanaceae) includes many species widely cultivated in Asia, Africa, and Mediterranean countries. Peppers are native plants of America, and the fruits (pericarps) are consumed as vegetable foods, spices, and external medicines and are also a source of vitamins A, C, and E. Hot chili pepper has been used for centuries as a condiment to aid digestion. Traditionally, medical doctors advise ulcer patients not to consume spicy foods like pungent capsicum products, while naturopaths and herbalists have tended to use hot seasonings to relieve ulcers. Phytochemical investigations have been mainly focused on hot components of pepper species and qualitative and quantitative determinations of phenolic metabolites with antioxidant activities. (PMID: 17002415 ).
Structure
Data?1582752243
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002318 (Capsianoside I)

HMDB02318.mol
  Mrv0541 02231219292D          

 46 47  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0002318 (Capsianoside I)

HMDB0002318
     RDKit          3D
Capsianoside I
 98 99  0  0  0  0  0  0  0  0999 V2000
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 41 93  1  0
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 44 96  1  0
 45 97  1  0
 46 98  1  0
M  END
Download

3D SDF for HMDB0002318 (Capsianoside I)

HMDB02318.mol
  Mrv0541 02231219292D          

 46 47  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0002318

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+

> <INCHI_KEY>
ISQUNAAALVXWGI-DFTZOVBQSA-N

> <FORMULA>
C32H52O14

> <MOLECULAR_WEIGHT>
660.7469

> <EXACT_MASS>
660.335706372

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
69.70081778789358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.3861312433333348

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.089846248132796

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.842928929462308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687362

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
165.87110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capsianoside I

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002318 (Capsianoside I)

HMDB0002318
     RDKit          3D
Capsianoside I
 98 99  0  0  0  0  0  0  0  0999 V2000
   -0.3648    0.0218   -2.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -0.1820   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    0.9082   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0744    1.3164    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    0.2642    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 34 25  1  0
 45 36  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 20 74  1  0
 20 75  1  0
 20 76  1  0
 23 77  1  0
 25 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 36 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
M  END
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PDB for HMDB0002318 (Capsianoside I)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB02318.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.005  -7.321   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.005  -8.861   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.669  -9.631   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.663  -8.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.663  -7.316   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.669  -6.546   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.337  -6.551   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.674  -7.321   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.337  -9.631   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.669 -11.172   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.995  -9.626   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.332  -8.856   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.332  -7.316   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.663  -6.546   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.000  -7.316   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.000  -8.861   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.663  -9.631   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.995  -6.546   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.995  -5.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.663  -5.006   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.000  -4.235   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.332  -6.546   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.332  -9.626   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.663 -11.166   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.455  -5.006   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.535  -5.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.316  -3.674   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.995  -3.466   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.663  -2.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.663  -1.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.669  -0.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.669   1.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.000  -1.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.000   1.925   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.000   3.466   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.332   4.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.332   5.776   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.663   3.466   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.663   6.546   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.663   8.086   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.995   5.776   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.995   8.856   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.995  10.396   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.327   8.086   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.327  11.166   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.663  11.166   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    1                                                       
CONECT    7    1    8                                                       
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   12   24                                                  
CONECT   18    5   19                                                       
CONECT   19   18   25   26   28                                             
CONECT   20   14   21                                                       
CONECT   21   20                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   19   27                                                       
CONECT   26   19                                                            
CONECT   27   25                                                            
CONECT   28   19   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   34                                                       
CONECT   33   31                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   39                                                       
CONECT   38   36                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39   42                                                       
CONECT   41   39                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42   45   46                                                  
CONECT   44   42                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END
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3D PDB for HMDB0002318 (Capsianoside I)

COMPND    HMDB0002318
HETATM    1  C1  UNL     1      -0.365   0.022  -2.549  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.136  -0.182  -1.494  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.334   0.908  -0.523  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.691   2.166  -1.408  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.074   1.316   0.158  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.636   0.264   0.945  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.885   0.889   1.505  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.107   0.432   1.245  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.226  -0.754   0.358  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.307   1.110   1.847  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.253   1.676   0.858  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.845   0.663  -0.042  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.665   0.670  -1.345  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.796   1.795  -1.878  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.263  -0.307  -2.287  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.137  -1.340  -1.629  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.486  -2.122  -0.708  1.00  0.00           O  
HETATM   18  C17 UNL     1       8.363  -0.705  -1.064  1.00  0.00           C  
HETATM   19  C18 UNL     1       9.432  -1.386  -0.726  1.00  0.00           C  
HETATM   20  C19 UNL     1       9.453  -2.843  -0.901  1.00  0.00           C  
HETATM   21  C20 UNL     1      10.610  -0.689  -0.170  1.00  0.00           C  
HETATM   22  O2  UNL     1      11.621  -1.352   0.147  1.00  0.00           O  
HETATM   23  O3  UNL     1      10.618   0.679   0.007  1.00  0.00           O  
HETATM   24  O4  UNL     1      -2.402   0.783   0.292  1.00  0.00           O  
HETATM   25  C21 UNL     1      -2.551  -0.320   1.066  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.606   0.083   2.402  1.00  0.00           O  
HETATM   27  C22 UNL     1      -2.633  -0.994   3.276  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.589  -0.669   4.390  1.00  0.00           C  
HETATM   29  O6  UNL     1      -3.684  -1.700   5.321  1.00  0.00           O  
HETATM   30  C24 UNL     1      -2.952  -2.294   2.597  1.00  0.00           C  
HETATM   31  O7  UNL     1      -3.375  -3.199   3.591  1.00  0.00           O  
HETATM   32  C25 UNL     1      -4.039  -2.177   1.572  1.00  0.00           C  
HETATM   33  O8  UNL     1      -5.259  -2.152   2.254  1.00  0.00           O  
HETATM   34  C26 UNL     1      -3.886  -0.975   0.668  1.00  0.00           C  
HETATM   35  O9  UNL     1      -4.864  -0.038   0.839  1.00  0.00           O  
HETATM   36  C27 UNL     1      -5.575   0.295  -0.304  1.00  0.00           C  
HETATM   37  O10 UNL     1      -6.898  -0.078  -0.077  1.00  0.00           O  
HETATM   38  C28 UNL     1      -7.567  -0.141  -1.269  1.00  0.00           C  
HETATM   39  C29 UNL     1      -9.014   0.268  -0.996  1.00  0.00           C  
HETATM   40  O11 UNL     1      -8.971   1.556  -0.498  1.00  0.00           O  
HETATM   41  C30 UNL     1      -6.978   0.631  -2.400  1.00  0.00           C  
HETATM   42  O12 UNL     1      -6.143  -0.108  -3.218  1.00  0.00           O  
HETATM   43  C31 UNL     1      -6.390   1.918  -1.918  1.00  0.00           C  
HETATM   44  O13 UNL     1      -5.648   2.572  -2.899  1.00  0.00           O  
HETATM   45  C32 UNL     1      -5.573   1.750  -0.641  1.00  0.00           C  
HETATM   46  O14 UNL     1      -6.117   2.509   0.401  1.00  0.00           O  
HETATM   47  H1  UNL     1      -0.200  -0.780  -3.291  1.00  0.00           H  
HETATM   48  H2  UNL     1       0.145   0.954  -2.759  1.00  0.00           H  
HETATM   49  H3  UNL     1      -1.601  -1.140  -1.367  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.092   2.947  -0.731  1.00  0.00           H  
HETATM   51  H5  UNL     1      -2.488   1.868  -2.112  1.00  0.00           H  
HETATM   52  H6  UNL     1      -0.784   2.545  -1.877  1.00  0.00           H  
HETATM   53  H7  UNL     1      -0.261   2.165   0.857  1.00  0.00           H  
HETATM   54  H8  UNL     1       0.659   1.723  -0.580  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.836  -0.590   0.307  1.00  0.00           H  
HETATM   56  H10 UNL     1       0.051  -0.005   1.877  1.00  0.00           H  
HETATM   57  H11 UNL     1       1.762   1.749   2.148  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.518  -1.574   0.631  1.00  0.00           H  
HETATM   59  H13 UNL     1       3.079  -0.467  -0.700  1.00  0.00           H  
HETATM   60  H14 UNL     1       4.283  -1.109   0.486  1.00  0.00           H  
HETATM   61  H15 UNL     1       3.982   1.898   2.552  1.00  0.00           H  
HETATM   62  H16 UNL     1       4.806   0.337   2.474  1.00  0.00           H  
HETATM   63  H17 UNL     1       6.099   2.193   1.369  1.00  0.00           H  
HETATM   64  H18 UNL     1       4.745   2.473   0.239  1.00  0.00           H  
HETATM   65  H19 UNL     1       6.457  -0.112   0.414  1.00  0.00           H  
HETATM   66  H20 UNL     1       4.687   1.675  -2.977  1.00  0.00           H  
HETATM   67  H21 UNL     1       5.308   2.749  -1.698  1.00  0.00           H  
HETATM   68  H22 UNL     1       3.821   1.708  -1.390  1.00  0.00           H  
HETATM   69  H23 UNL     1       5.400  -0.801  -2.822  1.00  0.00           H  
HETATM   70  H24 UNL     1       6.819   0.208  -3.109  1.00  0.00           H  
HETATM   71  H25 UNL     1       7.475  -2.049  -2.446  1.00  0.00           H  
HETATM   72  H26 UNL     1       6.125  -2.964  -1.057  1.00  0.00           H  
HETATM   73  H27 UNL     1       8.382   0.359  -0.924  1.00  0.00           H  
HETATM   74  H28 UNL     1       8.480  -3.325  -0.760  1.00  0.00           H  
HETATM   75  H29 UNL     1       9.791  -3.091  -1.930  1.00  0.00           H  
HETATM   76  H30 UNL     1      10.164  -3.344  -0.181  1.00  0.00           H  
HETATM   77  H31 UNL     1      10.763   1.130   0.878  1.00  0.00           H  
HETATM   78  H32 UNL     1      -1.798  -1.106   0.994  1.00  0.00           H  
HETATM   79  H33 UNL     1      -1.620  -1.085   3.717  1.00  0.00           H  
HETATM   80  H34 UNL     1      -3.289   0.234   4.957  1.00  0.00           H  
HETATM   81  H35 UNL     1      -4.619  -0.471   4.011  1.00  0.00           H  
HETATM   82  H36 UNL     1      -4.480  -1.593   5.898  1.00  0.00           H  
HETATM   83  H37 UNL     1      -2.006  -2.730   2.202  1.00  0.00           H  
HETATM   84  H38 UNL     1      -3.096  -4.133   3.350  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.040  -3.111   0.976  1.00  0.00           H  
HETATM   86  H40 UNL     1      -6.034  -2.211   1.611  1.00  0.00           H  
HETATM   87  H41 UNL     1      -3.757  -1.343  -0.352  1.00  0.00           H  
HETATM   88  H42 UNL     1      -5.166  -0.302  -1.120  1.00  0.00           H  
HETATM   89  H43 UNL     1      -7.588  -1.229  -1.575  1.00  0.00           H  
HETATM   90  H44 UNL     1      -9.466  -0.390  -0.229  1.00  0.00           H  
HETATM   91  H45 UNL     1      -9.643   0.173  -1.902  1.00  0.00           H  
HETATM   92  H46 UNL     1      -9.383   1.668   0.382  1.00  0.00           H  
HETATM   93  H47 UNL     1      -7.850   0.919  -3.062  1.00  0.00           H  
HETATM   94  H48 UNL     1      -5.311   0.366  -3.463  1.00  0.00           H  
HETATM   95  H49 UNL     1      -7.233   2.599  -1.674  1.00  0.00           H  
HETATM   96  H50 UNL     1      -6.038   2.525  -3.782  1.00  0.00           H  
HETATM   97  H51 UNL     1      -4.529   2.074  -0.853  1.00  0.00           H  
HETATM   98  H52 UNL     1      -5.657   3.389   0.388  1.00  0.00           H  
CONECT    1    2    2   47   48
CONECT    2    3   49
CONECT    3    4    5   24
CONECT    4   50   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8    8   57
CONECT    8    9   10
CONECT    9   58   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   13   65
CONECT   13   14   15
CONECT   14   66   67   68
CONECT   15   16   69   70
CONECT   16   17   18   71
CONECT   17   72
CONECT   18   19   19   73
CONECT   19   20   21
CONECT   20   74   75   76
CONECT   21   22   22   23
CONECT   23   77
CONECT   24   25
CONECT   25   26   34   78
CONECT   26   27
CONECT   27   28   30   79
CONECT   28   29   80   81
CONECT   29   82
CONECT   30   31   32   83
CONECT   31   84
CONECT   32   33   34   85
CONECT   33   86
CONECT   34   35   87
CONECT   35   36
CONECT   36   37   45   88
CONECT   37   38
CONECT   38   39   41   89
CONECT   39   40   90   91
CONECT   40   92
CONECT   41   42   43   93
CONECT   42   94
CONECT   43   44   45   95
CONECT   44   96
CONECT   45   46   97
CONECT   46   98
END
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SMILES for HMDB0002318 (Capsianoside I)

C\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C
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INCHI for HMDB0002318 (Capsianoside I)

InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Capsianside IHMDB
(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoateGenerator, HMDB
Chemical FormulaC32H52O14
Average Molecular Weight660.7469
Monoisotopic Molecular Weight660.335706372
IUPAC Name(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
Traditional Namecapsianoside I
CAS Registry Number121924-04-7
SMILES
C\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C
InChI Identifier
InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+
InChI KeyISQUNAAALVXWGI-DFTZOVBQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentSophorolipids
Alternative Parents
Substituents
  • Sophorolipid
  • Diterpene glycoside
  • Diterpenoid
  • Terpene glycoside
  • Long-chain fatty acid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Fatty acid
  • Unsaturated fatty acid
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP0.2ALOGPS
logP0.39ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area236.06 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity165.87 m³·mol⁻¹ChemAxon
Polarizability69.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+249.81531661259
DarkChem[M-H]-244.57331661259
DeepCCS[M+H]+249.42430932474
DeepCCS[M-H]-247.59530932474
DeepCCS[M-2H]-280.83430932474
DeepCCS[M+Na]+255.11830932474
AllCCS[M+H]+252.632859911
AllCCS[M+H-H2O]+251.932859911
AllCCS[M+NH4]+253.332859911
AllCCS[M+Na]+253.532859911
AllCCS[M-H]-245.632859911
AllCCS[M+Na-2H]-250.532859911
AllCCS[M+HCOO]-255.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Capsianoside IC\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C4236.3Standard polar33892256
Capsianoside IC\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C4428.9Standard non polar33892256
Capsianoside IC\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C4618.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Capsianoside I,1TMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4805.0Semi standard non polar33892256
Capsianoside I,1TMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4636.2Semi standard non polar33892256
Capsianoside I,1TMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4794.0Semi standard non polar33892256
Capsianoside I,1TMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4813.5Semi standard non polar33892256
Capsianoside I,1TMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4815.6Semi standard non polar33892256
Capsianoside I,1TMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4783.8Semi standard non polar33892256
Capsianoside I,1TMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4816.6Semi standard non polar33892256
Capsianoside I,1TMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4777.2Semi standard non polar33892256
Capsianoside I,1TMS,isomer #9C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4796.1Semi standard non polar33892256
Capsianoside I,2TMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4475.5Semi standard non polar33892256
Capsianoside I,2TMS,isomer #10C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4507.9Semi standard non polar33892256
Capsianoside I,2TMS,isomer #11C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4491.6Semi standard non polar33892256
Capsianoside I,2TMS,isomer #12C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4458.5Semi standard non polar33892256
Capsianoside I,2TMS,isomer #13C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4520.5Semi standard non polar33892256
Capsianoside I,2TMS,isomer #14C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4462.9Semi standard non polar33892256
Capsianoside I,2TMS,isomer #15C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4470.7Semi standard non polar33892256
Capsianoside I,2TMS,isomer #16C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4656.3Semi standard non polar33892256
Capsianoside I,2TMS,isomer #17C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4664.2Semi standard non polar33892256
Capsianoside I,2TMS,isomer #18C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4644.1Semi standard non polar33892256
Capsianoside I,2TMS,isomer #19C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4680.7Semi standard non polar33892256
Capsianoside I,2TMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4668.8Semi standard non polar33892256
Capsianoside I,2TMS,isomer #20C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4626.1Semi standard non polar33892256
Capsianoside I,2TMS,isomer #21C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4645.9Semi standard non polar33892256
Capsianoside I,2TMS,isomer #22C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4708.5Semi standard non polar33892256
Capsianoside I,2TMS,isomer #23C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4664.5Semi standard non polar33892256
Capsianoside I,2TMS,isomer #24C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4710.5Semi standard non polar33892256
Capsianoside I,2TMS,isomer #25C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4655.2Semi standard non polar33892256
Capsianoside I,2TMS,isomer #26C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4673.9Semi standard non polar33892256
Capsianoside I,2TMS,isomer #27C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4650.2Semi standard non polar33892256
Capsianoside I,2TMS,isomer #28C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4695.4Semi standard non polar33892256
Capsianoside I,2TMS,isomer #29C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4639.5Semi standard non polar33892256
Capsianoside I,2TMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4697.4Semi standard non polar33892256
Capsianoside I,2TMS,isomer #30C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4665.0Semi standard non polar33892256
Capsianoside I,2TMS,isomer #31C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4673.6Semi standard non polar33892256
Capsianoside I,2TMS,isomer #32C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4635.5Semi standard non polar33892256
Capsianoside I,2TMS,isomer #33C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4654.7Semi standard non polar33892256
Capsianoside I,2TMS,isomer #34C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4687.0Semi standard non polar33892256
Capsianoside I,2TMS,isomer #35C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4677.0Semi standard non polar33892256
Capsianoside I,2TMS,isomer #36C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4673.6Semi standard non polar33892256
Capsianoside I,2TMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4679.3Semi standard non polar33892256
Capsianoside I,2TMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4656.4Semi standard non polar33892256
Capsianoside I,2TMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4705.2Semi standard non polar33892256
Capsianoside I,2TMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4644.3Semi standard non polar33892256
Capsianoside I,2TMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4671.9Semi standard non polar33892256
Capsianoside I,2TMS,isomer #9C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4471.4Semi standard non polar33892256
Capsianoside I,3TMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4334.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #10C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4500.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #11C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4536.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #12C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4471.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #13C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4492.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #14C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4549.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #15C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4511.7Semi standard non polar33892256
Capsianoside I,3TMS,isomer #16C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4555.3Semi standard non polar33892256
Capsianoside I,3TMS,isomer #17C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4489.8Semi standard non polar33892256
Capsianoside I,3TMS,isomer #18C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4517.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #19C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4501.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4339.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #20C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4543.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #21C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4478.2Semi standard non polar33892256
Capsianoside I,3TMS,isomer #22C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4508.7Semi standard non polar33892256
Capsianoside I,3TMS,isomer #23C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4521.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #24C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4476.7Semi standard non polar33892256
Capsianoside I,3TMS,isomer #25C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4503.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #26C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4531.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #27C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4530.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #28C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4512.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #29C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4347.1Semi standard non polar33892256
Capsianoside I,3TMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4326.8Semi standard non polar33892256
Capsianoside I,3TMS,isomer #30C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4350.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #31C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4334.4Semi standard non polar33892256
Capsianoside I,3TMS,isomer #32C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4360.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #33C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4312.7Semi standard non polar33892256
Capsianoside I,3TMS,isomer #34C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4313.1Semi standard non polar33892256
Capsianoside I,3TMS,isomer #35C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4358.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #36C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4335.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #37C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4376.2Semi standard non polar33892256
Capsianoside I,3TMS,isomer #38C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4329.2Semi standard non polar33892256
Capsianoside I,3TMS,isomer #39C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4328.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4313.3Semi standard non polar33892256
Capsianoside I,3TMS,isomer #40C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4330.3Semi standard non polar33892256
Capsianoside I,3TMS,isomer #41C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4368.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #42C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4320.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #43C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4320.1Semi standard non polar33892256
Capsianoside I,3TMS,isomer #44C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4351.4Semi standard non polar33892256
Capsianoside I,3TMS,isomer #45C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4320.8Semi standard non polar33892256
Capsianoside I,3TMS,isomer #46C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4325.1Semi standard non polar33892256
Capsianoside I,3TMS,isomer #47C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4348.7Semi standard non polar33892256
Capsianoside I,3TMS,isomer #48C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4345.8Semi standard non polar33892256
Capsianoside I,3TMS,isomer #49C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4326.3Semi standard non polar33892256
Capsianoside I,3TMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4348.2Semi standard non polar33892256
Capsianoside I,3TMS,isomer #50C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4539.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #51C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4493.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #52C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4525.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #53C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4470.7Semi standard non polar33892256
Capsianoside I,3TMS,isomer #54C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4482.8Semi standard non polar33892256
Capsianoside I,3TMS,isomer #55C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4507.2Semi standard non polar33892256
Capsianoside I,3TMS,isomer #56C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4538.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #57C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4481.3Semi standard non polar33892256
Capsianoside I,3TMS,isomer #58C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4497.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #59C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4520.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4298.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #60C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4479.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #61C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4497.2Semi standard non polar33892256
Capsianoside I,3TMS,isomer #62C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4514.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #63C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4513.1Semi standard non polar33892256
Capsianoside I,3TMS,isomer #64C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4496.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #65C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4522.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #66C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4565.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #67C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4505.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #68C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4525.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #69C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4530.7Semi standard non polar33892256
Capsianoside I,3TMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4299.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #70C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4489.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #71C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4510.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #72C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4533.0Semi standard non polar33892256
Capsianoside I,3TMS,isomer #73C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4535.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #74C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4519.3Semi standard non polar33892256
Capsianoside I,3TMS,isomer #75C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4525.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #76C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4485.2Semi standard non polar33892256
Capsianoside I,3TMS,isomer #77C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4503.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #78C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4526.1Semi standard non polar33892256
Capsianoside I,3TMS,isomer #79C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4529.7Semi standard non polar33892256
Capsianoside I,3TMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4509.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #80C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4512.5Semi standard non polar33892256
Capsianoside I,3TMS,isomer #81C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4528.6Semi standard non polar33892256
Capsianoside I,3TMS,isomer #82C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4508.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #83C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4510.7Semi standard non polar33892256
Capsianoside I,3TMS,isomer #84C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4548.9Semi standard non polar33892256
Capsianoside I,3TMS,isomer #9C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4523.0Semi standard non polar33892256
Capsianoside I,1TBDMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O5023.6Semi standard non polar33892256
Capsianoside I,1TBDMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4868.7Semi standard non polar33892256
Capsianoside I,1TBDMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4969.1Semi standard non polar33892256
Capsianoside I,1TBDMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O5023.9Semi standard non polar33892256
Capsianoside I,1TBDMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O5023.9Semi standard non polar33892256
Capsianoside I,1TBDMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4950.8Semi standard non polar33892256
Capsianoside I,1TBDMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5024.0Semi standard non polar33892256
Capsianoside I,1TBDMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4986.0Semi standard non polar33892256
Capsianoside I,1TBDMS,isomer #9C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4998.2Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4890.5Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #10C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4925.1Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #11C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4919.6Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #12C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4831.9Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #13C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4919.8Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #14C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4888.1Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #15C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4879.4Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #16C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O5022.8Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #17C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O5046.3Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #18C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4963.1Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #19C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5040.9Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O5023.1Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #20C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5003.1Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #21C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5006.0Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #22C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O5116.9Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #23C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5019.5Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #24C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5116.5Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #25C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5070.8Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #26C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5080.4Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #27C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5020.6Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #28C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5113.6Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #29C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5066.4Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O5092.7Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #30C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5079.2Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #31C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5031.8Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #32C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5010.7Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #33C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5013.4Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #34C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5094.4Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #35C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5086.0Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #36C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5084.4Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O5088.3Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5000.8Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5097.9Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5050.7Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5064.0Semi standard non polar33892256
Capsianoside I,2TBDMS,isomer #9C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4855.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ng-2415239000-e565073769a625e6973c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside I GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 10V, Positive-QTOFsplash10-02ud-1119807000-daababb19341e41a08482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 20V, Positive-QTOFsplash10-015i-3149701000-cf1291c325032365a01e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 40V, Positive-QTOFsplash10-01p9-2696501000-6202366b957383c8a7ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 10V, Negative-QTOFsplash10-05r9-3409738000-db0c468031d3fd669a782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 20V, Negative-QTOFsplash10-02dr-3819602000-2d0e5591d7581d47a3682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 40V, Negative-QTOFsplash10-000i-8829000000-9867896327b01fbfc1332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 10V, Positive-QTOFsplash10-0fcc-0295022000-9f3e1e9ff140ab0344302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 20V, Positive-QTOFsplash10-0f79-0892000000-dc79a7583633726749932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 40V, Positive-QTOFsplash10-00kb-2932040000-bfb6a2afae24c693e1542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 10V, Negative-QTOFsplash10-0002-0000095000-7cb16a214dda9712ff7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 20V, Negative-QTOFsplash10-0002-2000090000-5f4b0092c5e52e53ea8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside I 40V, Negative-QTOFsplash10-0f6t-8261890000-de037c45419b137838f02021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB002663
KNApSAcK IDC00054648
Chemspider ID17216190
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14610541
PDB IDNot Available
ChEBI ID169217
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Lee JH, Kiyota N, Ikeda T, Nohara T: Acyclic diterpene glycosides, capsianosides VIII, IX, X, XIII, XV and XVI from the fruits of Paprika Capsicum annuum L. var. grossum BAILEY and Jalapeno Capsicum annuum L. var. annuum. Chem Pharm Bull (Tokyo). 2006 Oct;54(10):1365-9. [PubMed:17015971 ]
  2. De Marino S, Borbone N, Gala F, Zollo F, Fico G, Pagiotti R, Iorizzi M: New constituents of sweet Capsicum annuum L. fruits and evaluation of their biological activity. J Agric Food Chem. 2006 Oct 4;54(20):7508-16. [PubMed:17002415 ]