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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:03:19 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038718

Secondary Accession Numbers

HMDB38718

Metabolite Identification

Common Name

Scorzonoside

Description

Scorzonoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Scorzonoside has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, robusta coffees (Coffea canephora), and root vegetables. This could make scorzonoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Scorzonoside.

Structure

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


  Mrv0541 05061310362D          

 39 42  0  0  0  0            999 V2000
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M  END

HMDB0038718
     RDKit          3D
Scorzonoside
 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061310362D          

 39 42  0  0  0  0            999 V2000
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 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34  1  1  0  0  0  0
 34 17  1  0  0  0  0
 35  2  1  0  0  0  0
 35 18  1  0  0  0  0
 36  3  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 37 27  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 39 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038718

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+

> <INCHI_KEY>
MQDDAWSOEYTMBZ-SNAWJCMRSA-N

> <FORMULA>
C27H34O12

> <MOLECULAR_WEIGHT>
550.5517

> <EXACT_MASS>
550.205026552

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
56.87635760029997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.5925271253333342

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19062809017181

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199280737030554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5263668573015536

> <JCHEM_POLAR_SURFACE_AREA>
176.75999999999996

> <JCHEM_REFRACTIVITY>
137.06449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038718
     RDKit          3D
Scorzonoside
 73 76  0  0  0  0  0  0  0  0999 V2000
    1.1219    3.2849    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    2.1857    0.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.8975    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.6742    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.6021    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -0.9044   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -0.0859   -1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -0.1480   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    0.0669   -2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    0.4266   -3.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.6688   -5.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -0.0681   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481   -0.4258   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940   -0.5549   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452   -0.8896    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384   -1.0079    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2632   -0.7239   -0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -0.6302   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -0.4979   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -0.6679    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.6096    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    0.7103    2.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.6546    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -1.4243    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -2.4837    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -3.8390    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -0.1505    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.0911    1.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    0.2019    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -0.7713    1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -0.5762    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545   -0.9343   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -0.2233   -1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.7672    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    0.7164    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    1.7241    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590    1.5313    3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452    1.6152    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    2.3183   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    3.2433   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    4.2454    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    3.3431    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.4946   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.9825   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    0.0543   -5.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    0.4998   -5.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701    1.7669   -5.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3608    0.0980   -3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2744   -0.3701   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5468   -1.0845    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9249   -0.2905    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9106   -2.0256    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5358    0.2395   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564   -0.9072    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -1.5148    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.6738    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    1.4918    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    1.6528    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -2.6701    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -4.0747    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -4.4598    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -4.1810    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.0716   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.3053    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086   -0.7008   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -2.0390   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948    0.1216   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    1.2706    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266   -0.2438    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.7538    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892    0.6578    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    2.2123    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    2.7322   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27  3  1  0
 38 29  1  0
 20  6  1  0
 19  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.333   5.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.333  -2.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.103  -1.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.643  -1.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.413   0.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.643   1.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.103   1.509   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.250  -0.188   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.103  -3.826   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.413  -2.492   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -11.953   0.175   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.413   2.843   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.793   5.510   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.333   0.175   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4    5    6                                                       
CONECT    5    4   13                                                       
CONECT    6    4   28                                                       
CONECT    7   13   15                                                       
CONECT    8   13   17                                                       
CONECT    9   14   18                                                       
CONECT   10   14   19                                                       
CONECT   11   16   29                                                       
CONECT   12   20   30                                                       
CONECT   13    5    7    8                                                  
CONECT   14    9   10   24                                                  
CONECT   15    7   16   25                                                  
CONECT   16   11   15   24                                                  
CONECT   17    8   25   34                                                  
CONECT   18    9   26   35                                                  
CONECT   19   10   26   36                                                  
CONECT   20   12   21   37                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   27   33                                                  
CONECT   24   14   16   38                                                  
CONECT   25   15   17   38                                                  
CONECT   26   18   19   39                                                  
CONECT   27   23   37   39                                                  
CONECT   28    6                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34    1   17                                                       
CONECT   35    2   18                                                       
CONECT   36    3   19                                                       
CONECT   37   20   27                                                       
CONECT   38   24   25                                                       
CONECT   39   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0038718
HETATM    1  C1  UNL     1       1.122   3.285   0.611  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.946   2.186   0.985  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.496   0.898   0.813  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.225   0.674   0.268  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.261  -0.602   0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.605  -0.904  -0.476  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.969  -0.086  -1.557  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.377  -0.148  -1.626  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.292   0.067  -2.644  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.801   0.427  -3.909  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.620   0.669  -5.009  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.646  -0.068  -2.423  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.148  -0.426  -1.167  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.594  -0.555  -0.990  1.00  0.00           C  
HETATM   15  C12 UNL     1      -8.145  -0.890   0.158  1.00  0.00           C  
HETATM   16  C13 UNL     1      -9.638  -1.008   0.286  1.00  0.00           C  
HETATM   17  O4  UNL     1     -10.263  -0.724  -0.921  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.222  -0.630  -0.186  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.878  -0.498  -0.399  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.714  -0.668   0.514  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.579   0.610   1.285  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.672   0.710   2.178  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.565  -1.655   0.455  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.817  -1.424   0.991  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.630  -2.484   1.360  1.00  0.00           O  
HETATM   26  C20 UNL     1       2.263  -3.839   1.223  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.312  -0.151   1.184  1.00  0.00           C  
HETATM   28  O7  UNL     1       3.559   0.091   1.719  1.00  0.00           O  
HETATM   29  C22 UNL     1       4.771   0.202   1.003  1.00  0.00           C  
HETATM   30  O8  UNL     1       5.672  -0.771   1.303  1.00  0.00           O  
HETATM   31  C23 UNL     1       6.907  -0.576   0.772  1.00  0.00           C  
HETATM   32  C24 UNL     1       7.055  -0.934  -0.689  1.00  0.00           C  
HETATM   33  O9  UNL     1       6.235  -0.223  -1.535  1.00  0.00           O  
HETATM   34  C25 UNL     1       7.525   0.767   0.980  1.00  0.00           C  
HETATM   35  O10 UNL     1       8.749   0.716   1.674  1.00  0.00           O  
HETATM   36  C26 UNL     1       6.645   1.724   1.728  1.00  0.00           C  
HETATM   37  O11 UNL     1       6.659   1.531   3.107  1.00  0.00           O  
HETATM   38  C27 UNL     1       5.245   1.615   1.158  1.00  0.00           C  
HETATM   39  O12 UNL     1       5.269   2.318  -0.058  1.00  0.00           O  
HETATM   40  H1  UNL     1       0.847   3.243  -0.467  1.00  0.00           H  
HETATM   41  H2  UNL     1       1.677   4.245   0.761  1.00  0.00           H  
HETATM   42  H3  UNL     1       0.236   3.343   1.278  1.00  0.00           H  
HETATM   43  H4  UNL     1      -0.411   1.495  -0.023  1.00  0.00           H  
HETATM   44  H5  UNL     1      -1.626  -1.982  -0.763  1.00  0.00           H  
HETATM   45  H6  UNL     1      -5.519   0.054  -5.068  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.995   0.500  -5.933  1.00  0.00           H  
HETATM   47  H8  UNL     1      -4.870   1.767  -5.047  1.00  0.00           H  
HETATM   48  H9  UNL     1      -6.361   0.098  -3.213  1.00  0.00           H  
HETATM   49  H10 UNL     1      -8.274  -0.370  -1.834  1.00  0.00           H  
HETATM   50  H11 UNL     1      -7.547  -1.085   1.025  1.00  0.00           H  
HETATM   51  H12 UNL     1      -9.925  -0.291   1.081  1.00  0.00           H  
HETATM   52  H13 UNL     1      -9.911  -2.026   0.661  1.00  0.00           H  
HETATM   53  H14 UNL     1     -10.536   0.239  -0.901  1.00  0.00           H  
HETATM   54  H15 UNL     1      -5.556  -0.907   0.799  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.848  -1.515   1.216  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.672   0.674   1.889  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.710   1.492   0.610  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.764   1.653   2.479  1.00  0.00           H  
HETATM   59  H20 UNL     1       0.185  -2.670   0.308  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.273  -4.075   1.618  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.997  -4.460   1.775  1.00  0.00           H  
HETATM   62  H23 UNL     1       2.269  -4.181   0.160  1.00  0.00           H  
HETATM   63  H24 UNL     1       4.466   0.072  -0.079  1.00  0.00           H  
HETATM   64  H25 UNL     1       7.595  -1.305   1.320  1.00  0.00           H  
HETATM   65  H26 UNL     1       8.109  -0.701  -0.980  1.00  0.00           H  
HETATM   66  H27 UNL     1       6.948  -2.039  -0.817  1.00  0.00           H  
HETATM   67  H28 UNL     1       6.695   0.122  -2.341  1.00  0.00           H  
HETATM   68  H29 UNL     1       7.780   1.271   0.002  1.00  0.00           H  
HETATM   69  H30 UNL     1       9.027  -0.244   1.715  1.00  0.00           H  
HETATM   70  H31 UNL     1       7.013   2.754   1.542  1.00  0.00           H  
HETATM   71  H32 UNL     1       6.189   0.658   3.294  1.00  0.00           H  
HETATM   72  H33 UNL     1       4.598   2.212   1.851  1.00  0.00           H  
HETATM   73  H34 UNL     1       4.380   2.732  -0.164  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   43
CONECT    5    6   23   23
CONECT    6    7   20   44
CONECT    7    8
CONECT    8    9    9   19
CONECT    9   10   12
CONECT   10   11
CONECT   11   45   46   47
CONECT   12   13   13   48
CONECT   13   14   18
CONECT   14   15   15   49
CONECT   15   16   50
CONECT   16   17   51   52
CONECT   17   53
CONECT   18   19   19   54
CONECT   19   20
CONECT   20   21   55
CONECT   21   22   56   57
CONECT   22   58
CONECT   23   24   59
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   60   61   62
CONECT   27   28
CONECT   28   29
CONECT   29   30   38   63
CONECT   30   31
CONECT   31   32   34   64
CONECT   32   33   65   66
CONECT   33   67
CONECT   34   35   36   68
CONECT   35   69
CONECT   36   37   38   70
CONECT   37   71
CONECT   38   39   72
CONECT   39   73
END

HMDB0038718
     RDKit          3D
Scorzonoside
 73 76  0  0  0  0  0  0  0  0999 V2000
    1.1219    3.2849    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    2.1857    0.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.8975    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.6742    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.6021    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -0.9044   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -0.0859   -1.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -0.1480   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    0.0669   -2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    0.4266   -3.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.6688   -5.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -0.0681   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481   -0.4258   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940   -0.5549   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452   -0.8896    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384   -1.0079    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2632   -0.7239   -0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -0.6302   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -0.4979   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -0.6679    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.6096    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    0.7103    2.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.6546    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -1.4243    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -2.4837    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -3.8390    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -0.1505    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.0911    1.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    0.2019    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -0.7713    1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -0.5762    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545   -0.9343   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -0.2233   -1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.7672    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    0.7164    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    1.7241    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590    1.5313    3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452    1.6152    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    2.3183   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    3.2433   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    4.2454    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    3.3431    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.4946   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.9825   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    0.0543   -5.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    0.4998   -5.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701    1.7669   -5.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3608    0.0980   -3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2744   -0.3701   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5468   -1.0845    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9249   -0.2905    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9106   -2.0256    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5358    0.2395   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564   -0.9072    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -1.5148    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.6738    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    1.4918    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    1.6528    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -2.6701    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -4.0747    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -4.4598    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -4.1810    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.0716   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.3053    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086   -0.7008   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -2.0390   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948    0.1216   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    1.2706    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266   -0.2438    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.7538    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892    0.6578    3.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    2.2123    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    2.7322   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27  3  1  0
 38 29  1  0
 20  6  1  0
 19  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 29 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Scorzonoside	HMDB

Chemical Formula

C₂₇H₃₄O₁₂

Average Molecular Weight

550.5517

Monoisotopic Molecular Weight

550.205026552

IUPAC Name

2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

CAS Registry Number

217650-81-2

SMILES

COC1=CC(\C=C\CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+

InChI Key

MQDDAWSOEYTMBZ-SNAWJCMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Dimethoxybenzene
M-dimethoxybenzene
Benzofuran
Coumaran
Methoxybenzene
Anisole
Styrene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Polyol
Ether
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038718)
Cytoplasm (HMDB: HMDB0038718)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038718)

Source

Exogenous

Exogenous (HMDB: HMDB0038718)

Food

Food (HMDB: HMDB0038718)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0038718)
Coffea (HMDB: HMDB0038718)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038718)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	360.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	0.9	ALOGPS
logP	-0.59	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	137.06 m³·mol⁻¹	ChemAxon
Polarizability	56.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	228.392	31661259
DarkChem	[M-H]-	222.507	31661259
DeepCCS	[M+H]+	216.926	30932474
DeepCCS	[M-H]-	214.53	30932474
DeepCCS	[M-2H]-	247.413	30932474
DeepCCS	[M+Na]+	222.838	30932474
AllCCS	[M+H]+	228.4	32859911
AllCCS	[M+H-H2O]+	226.8	32859911
AllCCS	[M+NH4]+	229.9	32859911
AllCCS	[M+Na]+	230.3	32859911
AllCCS	[M-H]-	223.2	32859911
AllCCS	[M+Na-2H]-	225.4	32859911
AllCCS	[M+HCOO]-	228.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	4.23 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8787 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	150.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1611.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	320.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	377.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	553.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	752.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	353.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	897.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	399.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	284.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	55.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Scorzonoside	COC1=CC(\C=C\CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	4680.7	Standard polar	33892256
Scorzonoside	COC1=CC(\C=C\CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	4493.0	Standard non polar	33892256
Scorzonoside	COC1=CC(\C=C\CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	4758.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Scorzonoside,1TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4672.1	Semi standard non polar	33892256
Scorzonoside,1TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4632.5	Semi standard non polar	33892256
Scorzonoside,1TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4626.3	Semi standard non polar	33892256
Scorzonoside,1TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4606.6	Semi standard non polar	33892256
Scorzonoside,1TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4583.8	Semi standard non polar	33892256
Scorzonoside,1TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4620.5	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4470.1	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4469.5	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4439.3	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4481.2	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4445.7	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4452.2	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4458.1	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4489.1	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4472.1	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4440.1	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4480.3	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4451.2	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4429.3	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4404.6	Semi standard non polar	33892256
Scorzonoside,2TMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4437.1	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4327.1	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4341.2	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4340.0	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4312.8	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4354.2	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4311.0	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4326.5	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #16	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4312.3	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #17	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4371.1	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #18	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4424.6	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #19	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4377.1	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4330.8	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #20	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4377.6	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4303.8	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4335.6	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4367.6	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4337.8	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4382.6	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4333.6	Semi standard non polar	33892256
Scorzonoside,3TMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4358.3	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4251.3	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4269.5	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4264.8	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4313.3	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4265.2	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4252.0	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4354.4	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4223.8	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4260.6	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4210.9	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4235.8	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4216.4	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4279.1	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4330.6	Semi standard non polar	33892256
Scorzonoside,4TMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4286.7	Semi standard non polar	33892256
Scorzonoside,1TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4882.3	Semi standard non polar	33892256
Scorzonoside,1TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4848.1	Semi standard non polar	33892256
Scorzonoside,1TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4836.3	Semi standard non polar	33892256
Scorzonoside,1TBDMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4858.7	Semi standard non polar	33892256
Scorzonoside,1TBDMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4837.1	Semi standard non polar	33892256
Scorzonoside,1TBDMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4864.2	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4940.9	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4927.1	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4914.6	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4935.6	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4917.9	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4922.0	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4931.8	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4937.9	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4936.9	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4912.2	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4938.8	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4915.9	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4909.0	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4893.5	Semi standard non polar	33892256
Scorzonoside,2TBDMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4908.0	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5001.6	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5020.2	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5007.5	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4994.4	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5009.5	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4975.9	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4983.1	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #16	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4992.4	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #17	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5042.5	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #18	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5082.2	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #19	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5048.6	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5005.1	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #20	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5032.1	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4988.7	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5001.2	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5031.6	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5013.7	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5037.0	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5002.3	Semi standard non polar	33892256
Scorzonoside,3TBDMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5014.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gr-8301490000-18087ab128a08c7e98c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS ("Scorzonoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scorzonoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 10V, Positive-QTOF	splash10-0ff9-0108090000-4fb067234faa4ed82028	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 20V, Positive-QTOF	splash10-00di-0109010000-46bdf22f90873fba1b71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 40V, Positive-QTOF	splash10-02h9-0936000000-552d5188390e46dbc6ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 10V, Negative-QTOF	splash10-00kb-1104190000-5167042c956e769cb26d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 20V, Negative-QTOF	splash10-0670-0209030000-b846a431980799f9412a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 40V, Negative-QTOF	splash10-0ab9-3109000000-eed8e5fe0cb658b2afe1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 10V, Negative-QTOF	splash10-0002-0001090000-3d25a5fa662fcfc5589a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 20V, Negative-QTOF	splash10-0pb9-1100390000-fb5876f610475481f221	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 40V, Negative-QTOF	splash10-06dj-0009030000-75fe9459c29f7b66cd52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 10V, Positive-QTOF	splash10-0ul0-0205090000-742ea1745a331abcedfa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 20V, Positive-QTOF	splash10-00di-0009020000-5bcfe46310db7188ef5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scorzonoside 40V, Positive-QTOF	splash10-054n-9505420000-b9ea89efb87b45eec560	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018126

KNApSAcK ID

C00034222

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752439

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Scorzonoside (HMDB0038718)

MOL for HMDB0038718 (Scorzonoside)

3D MOL for HMDB0038718 (Scorzonoside)

3D SDF for HMDB0038718 (Scorzonoside)

3D-SDF for HMDB0038718 (Scorzonoside)

PDB for HMDB0038718 (Scorzonoside)

3D PDB for HMDB0038718 (Scorzonoside)

SMILES for HMDB0038718 (Scorzonoside)

INCHI for HMDB0038718 (Scorzonoside)

Structure for HMDB0038718 (Scorzonoside)

3D Structure for HMDB0038718 (Scorzonoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra