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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:28 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041209

Secondary Accession Numbers

HMDB41209

Metabolite Identification

Common Name

Sesaminol glucoside

Description

Sesaminol glucoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Sesaminol glucoside has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make sesaminol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sesaminol glucoside.

Structure

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


  Mrv0541 05061312282D          

 38 44  0  0  0  0            999 V2000
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2569   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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 38 26  1  0  0  0  0
M  END

HMDB0041209
     RDKit          3D
Sesaminol glucoside
 66 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061312282D          

 38 44  0  0  0  0            999 V2000
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 10  1  0  0  0  0
 35 18  1  0  0  0  0
 36 10  1  0  0  0  0
 36 19  1  0  0  0  0
 37 16  1  0  0  0  0
 37 26  1  0  0  0  0
 38 20  1  0  0  0  0
 38 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041209

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5,13-14,20-30H,6-10H2

> <INCHI_KEY>
HVDZWQPYIXKSCL-UHFFFAOYSA-N

> <FORMULA>
C26H28O12

> <MOLECULAR_WEIGHT>
532.4933

> <EXACT_MASS>
532.15807636

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.085773376735744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.12493375766666714

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196085079956028

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200124833262102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923449376636

> <JCHEM_POLAR_SURFACE_AREA>
154.76

> <JCHEM_REFRACTIVITY>
123.87109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041209
     RDKit          3D
Sesaminol glucoside
 66 72  0  0  0  0  0  0  0  0999 V2000
   -5.3973    3.6804   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245    2.5348   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431    1.2861   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    1.3403   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    0.2250    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.1155    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -1.3308   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -2.4183   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -3.6294   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -3.7423   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -2.6889   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.4981   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.3370   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    0.3078    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.1914    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    0.6200    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.2046    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.6993    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    1.8083    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    2.2840    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533    1.6838   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.5808   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523    0.1046   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425    0.1894   -1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581    1.2646   -1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7015    1.9417   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.1555    1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -1.6048    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -0.7104   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -5.0110   -1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -5.7249   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -4.8196   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    0.5828    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    1.4743    2.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.2364    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633    2.6114    2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9273    1.0459    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5752   -0.1890    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    4.0009   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914    2.6345   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    2.4718   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747    0.4203   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.6152    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.3451   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -2.7800   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.4206   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    2.1935    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.3294    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    1.1999   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    0.6451    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    2.3102    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    3.1589    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.7583   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7635    0.9126   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    1.9390   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.5873    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -2.6633    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.0061   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -5.9735   -3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -6.6206   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645   -0.3255    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    2.0139    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175    0.7891    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    2.9777    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7173    1.8197    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7978   -0.4845    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
 28 29  1  0
 10 30  1  0
 30 31  1  0
 31 32  1  0
  5 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  3  1  0
 12  7  1  0
 29 13  1  0
 32  9  1  0
 29 16  1  0
 23 18  1  0
 26 21  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
 11 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
M  END

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      10.376  -0.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.709  -1.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.709   1.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865   9.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.375   3.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.413  -0.129   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.376   0.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.605   1.929   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.043  -0.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.043   0.641   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.042   1.411   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.865  10.543   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.198  10.543   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.881   2.943   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.359  -0.229   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.508  -1.375   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.508   1.117   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.531   6.693   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1   15                                                       
CONECT    3   11   17                                                       
CONECT    4   12   18                                                       
CONECT    5   16   19                                                       
CONECT    6   20   27                                                       
CONECT    7   13   32                                                       
CONECT    8   14   31                                                       
CONECT    9   33   34                                                       
CONECT   10   35   36                                                       
CONECT   11    1    3   24                                                  
CONECT   12    4   16   25                                                  
CONECT   13    7   14   24                                                  
CONECT   14    8   13   25                                                  
CONECT   15    2   17   33                                                  
CONECT   16    5   12   37                                                  
CONECT   17    3   15   34                                                  
CONECT   18    4   19   35                                                  
CONECT   19    5   18   36                                                  
CONECT   20    6   21   38                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   26   30                                                  
CONECT   24   11   13   31                                                  
CONECT   25   12   14   32                                                  
CONECT   26   23   37   38                                                  
CONECT   27    6                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31    8   24                                                       
CONECT   32    7   25                                                       
CONECT   33    9   15                                                       
CONECT   34    9   17                                                       
CONECT   35   10   18                                                       
CONECT   36   10   19                                                       
CONECT   37   16   26                                                       
CONECT   38   20   26                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

COMPND    HMDB0041209
HETATM    1  O1  UNL     1      -5.397   3.680  -0.544  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.725   2.535  -1.275  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.243   1.286  -0.586  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.856   1.340  -0.441  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.439   0.225   0.307  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.134  -0.115   0.025  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.741  -1.331  -0.449  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.529  -2.418  -0.732  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.043  -3.629  -1.216  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.692  -3.742  -1.424  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.158  -2.689  -1.161  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.353  -1.498  -0.679  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.488  -0.337  -0.405  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.212   0.308   0.813  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.283   1.191   0.989  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.476   0.620   0.255  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.572   0.205   1.176  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.912   0.699   0.749  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.473   1.808   1.366  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.714   2.284   0.993  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.453   1.684  -0.007  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.903   0.581  -0.627  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.652   0.105  -0.248  1.00  0.00           C  
HETATM   24  O5  UNL     1       7.842   0.189  -1.571  1.00  0.00           O  
HETATM   25  C20 UNL     1       8.758   1.265  -1.833  1.00  0.00           C  
HETATM   26  O6  UNL     1       8.701   1.942  -0.577  1.00  0.00           O  
HETATM   27  O7  UNL     1       3.523  -1.156   1.328  1.00  0.00           O  
HETATM   28  C21 UNL     1       2.269  -1.605   0.865  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.939  -0.710  -0.297  1.00  0.00           C  
HETATM   30  O8  UNL     1      -0.417  -5.011  -1.902  1.00  0.00           O  
HETATM   31  C23 UNL     1      -1.643  -5.725  -1.967  1.00  0.00           C  
HETATM   32  O9  UNL     1      -2.654  -4.820  -1.557  1.00  0.00           O  
HETATM   33  C24 UNL     1      -3.663   0.583   1.765  1.00  0.00           C  
HETATM   34  O10 UNL     1      -2.687   1.474   2.209  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.991   1.236   1.901  1.00  0.00           C  
HETATM   36  O11 UNL     1      -4.863   2.611   2.182  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.927   1.046   0.738  1.00  0.00           C  
HETATM   38  O12 UNL     1      -6.575  -0.189   0.754  1.00  0.00           O  
HETATM   39  H1  UNL     1      -4.488   4.001  -0.795  1.00  0.00           H  
HETATM   40  H2  UNL     1      -5.291   2.634  -2.289  1.00  0.00           H  
HETATM   41  H3  UNL     1      -6.829   2.472  -1.388  1.00  0.00           H  
HETATM   42  H4  UNL     1      -5.475   0.420  -1.238  1.00  0.00           H  
HETATM   43  H5  UNL     1      -4.117  -0.615   0.082  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.615  -2.345  -0.572  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.240  -2.780  -1.348  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.426   0.421  -1.246  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.079   2.194   0.556  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.516   1.329   2.068  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.822   1.200  -0.592  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.347   0.645   2.193  1.00  0.00           H  
HETATM   51  H13 UNL     1       4.933   2.310   2.152  1.00  0.00           H  
HETATM   52  H14 UNL     1       7.166   3.159   1.475  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.219  -0.758  -0.731  1.00  0.00           H  
HETATM   54  H16 UNL     1       9.764   0.913  -2.067  1.00  0.00           H  
HETATM   55  H17 UNL     1       8.313   1.939  -2.569  1.00  0.00           H  
HETATM   56  H18 UNL     1       1.516  -1.587   1.661  1.00  0.00           H  
HETATM   57  H19 UNL     1       2.441  -2.663   0.604  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.400  -1.006  -1.232  1.00  0.00           H  
HETATM   59  H21 UNL     1      -1.809  -5.974  -3.043  1.00  0.00           H  
HETATM   60  H22 UNL     1      -1.661  -6.621  -1.337  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.565  -0.326   2.397  1.00  0.00           H  
HETATM   62  H24 UNL     1      -2.284   2.014   1.508  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.517   0.789   2.794  1.00  0.00           H  
HETATM   64  H26 UNL     1      -5.775   2.978   2.089  1.00  0.00           H  
HETATM   65  H27 UNL     1      -6.717   1.820   0.832  1.00  0.00           H  
HETATM   66  H28 UNL     1      -6.798  -0.484   1.657  1.00  0.00           H  
CONECT    1    2   39
CONECT    2    3   40   41
CONECT    3    4   37   42
CONECT    4    5
CONECT    5    6   33   43
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   44
CONECT    9   10   10   32
CONECT   10   11   30
CONECT   11   12   12   45
CONECT   12   13
CONECT   13   14   29   46
CONECT   14   15
CONECT   15   16   47   48
CONECT   16   17   29   49
CONECT   17   18   27   50
CONECT   18   19   19   23
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   26
CONECT   22   23   23   24
CONECT   23   53
CONECT   24   25
CONECT   25   26   54   55
CONECT   27   28
CONECT   28   29   56   57
CONECT   29   58
CONECT   30   31
CONECT   31   32   59   60
CONECT   33   34   35   61
CONECT   34   62
CONECT   35   36   37   63
CONECT   36   64
CONECT   37   38   65
CONECT   38   66
END

HMDB0041209
     RDKit          3D
Sesaminol glucoside
 66 72  0  0  0  0  0  0  0  0999 V2000
   -5.3973    3.6804   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245    2.5348   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431    1.2861   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    1.3403   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    0.2250    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.1155    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -1.3308   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -2.4183   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -3.6294   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -3.7423   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -2.6889   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.4981   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.3370   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    0.3078    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.1914    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    0.6200    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.2046    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.6993    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    1.8083    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    2.2840    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533    1.6838   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.5808   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523    0.1046   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425    0.1894   -1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581    1.2646   -1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7015    1.9417   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.1555    1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -1.6048    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -0.7104   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -5.0110   -1.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -5.7249   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -4.8196   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    0.5828    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    1.4743    2.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.2364    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633    2.6114    2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9273    1.0459    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5752   -0.1890    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    4.0009   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914    2.6345   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    2.4718   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747    0.4203   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.6152    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.3451   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -2.7800   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.4206   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    2.1935    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.3294    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    1.1999   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    0.6451    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    2.3102    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    3.1589    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.7583   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7635    0.9126   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    1.9390   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.5873    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -2.6633    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.0061   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -5.9735   -3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -6.6206   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645   -0.3255    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    2.0139    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175    0.7891    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    2.9777    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7173    1.8197    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7978   -0.4845    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
 28 29  1  0
 10 30  1  0
 30 31  1  0
 31 32  1  0
  5 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  3  1  0
 12  7  1  0
 29 13  1  0
 32  9  1  0
 29 16  1  0
 23 18  1  0
 26 21  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  5 43  1  0
  8 44  1  0
 11 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₂

Average Molecular Weight

532.4933

Monoisotopic Molecular Weight

532.15807636

IUPAC Name

2-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

153512-13-1

SMILES

OCC1OC(OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5,13-14,20-30H,6-10H2

InChI Key

HVDZWQPYIXKSCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzodioxole
Furofuran
Benzenoid
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041209)
Cytoplasm (HMDB: HMDB0041209)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041209)

Source

Exogenous

Food

Food (HMDB: HMDB0041209)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0041209)

Not Available

Nutrient (HMDB: HMDB0041209)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.61 g/L	ALOGPS
logP	0.63	ALOGPS
logP	-0.12	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.87 m³·mol⁻¹	ChemAxon
Polarizability	53.09 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	221.183	31661259
DarkChem	[M-H]-	215.678	31661259
DeepCCS	[M+H]+	208.35	30932474
DeepCCS	[M-H]-	205.954	30932474
DeepCCS	[M-2H]-	238.837	30932474
DeepCCS	[M+Na]+	214.262	30932474
AllCCS	[M+H]+	221.1	32859911
AllCCS	[M+H-H2O]+	219.3	32859911
AllCCS	[M+NH4]+	222.7	32859911
AllCCS	[M+Na]+	223.1	32859911
AllCCS	[M-H]-	215.8	32859911
AllCCS	[M+Na-2H]-	217.1	32859911
AllCCS	[M+HCOO]-	218.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sesaminol glucoside	OCC1OC(OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O	5054.7	Standard polar	33892256
Sesaminol glucoside	OCC1OC(OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O	4139.4	Standard non polar	33892256
Sesaminol glucoside	OCC1OC(OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O	4721.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sesaminol glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C(O)C1O	4370.2	Semi standard non polar	33892256
Sesaminol glucoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)OC(CO)C(O)C1O	4321.9	Semi standard non polar	33892256
Sesaminol glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C1O	4308.7	Semi standard non polar	33892256
Sesaminol glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C1O	4318.4	Semi standard non polar	33892256
Sesaminol glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C)C(O)C1O	4266.9	Semi standard non polar	33892256
Sesaminol glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C(O[Si](C)(C)C)C1O	4261.7	Semi standard non polar	33892256
Sesaminol glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C(O)C1O[Si](C)(C)C	4275.4	Semi standard non polar	33892256
Sesaminol glucoside,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C)C1O	4253.3	Semi standard non polar	33892256
Sesaminol glucoside,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)OC(CO)C(O)C1O[Si](C)(C)C	4257.4	Semi standard non polar	33892256
Sesaminol glucoside,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C1O[Si](C)(C)C	4244.2	Semi standard non polar	33892256
Sesaminol glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4203.3	Semi standard non polar	33892256
Sesaminol glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4217.9	Semi standard non polar	33892256
Sesaminol glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4205.6	Semi standard non polar	33892256
Sesaminol glucoside,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4193.2	Semi standard non polar	33892256
Sesaminol glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4197.8	Semi standard non polar	33892256
Sesaminol glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C(O)C1O	4616.6	Semi standard non polar	33892256
Sesaminol glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)OC(CO)C(O)C1O	4559.7	Semi standard non polar	33892256
Sesaminol glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C1O	4550.8	Semi standard non polar	33892256
Sesaminol glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C1O	4556.6	Semi standard non polar	33892256
Sesaminol glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4717.4	Semi standard non polar	33892256
Sesaminol glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4731.1	Semi standard non polar	33892256
Sesaminol glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4724.5	Semi standard non polar	33892256
Sesaminol glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C(C)(C)C)C1O	4697.6	Semi standard non polar	33892256
Sesaminol glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4712.6	Semi standard non polar	33892256
Sesaminol glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C1O[Si](C)(C)C(C)(C)C	4692.5	Semi standard non polar	33892256
Sesaminol glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4842.4	Semi standard non polar	33892256
Sesaminol glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4856.3	Semi standard non polar	33892256
Sesaminol glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4829.7	Semi standard non polar	33892256
Sesaminol glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C=C2C2OCC4C(C5=CC=C6OCOC6=C5)OCC24)OCO3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4806.5	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 - Sesaminol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-3914150000-de762b6459584cac4ef7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0ir0-2733149000-e9e549d7dbb581490e67	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucoside GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-13	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 - Sesaminol glucoside 10V, Positive-QTOF	splash10-00e9-0119070000-0a43909a5b2158789fa2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 20V, Positive-QTOF	splash10-00di-0139000000-e0c14171a605307e5d47	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 40V, Positive-QTOF	splash10-0udi-2921000000-ffb90d02853e6c69646d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 10V, Negative-QTOF	splash10-00lr-0205190000-17d8e12d49056ecd992b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 20V, Negative-QTOF	splash10-014i-1209020000-4c3ee759f8be95ef7ecf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 40V, Negative-QTOF	splash10-00kr-2937000000-5ac40e2d957d7f2fac66	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 10V, Negative-QTOF	splash10-001i-0001090000-b959c31031e949b7bcb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 20V, Negative-QTOF	splash10-0159-1004190000-348746228d290b68de0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 40V, Negative-QTOF	splash10-0frj-1129010000-c38daa0617d6a95a3719	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 10V, Positive-QTOF	splash10-001i-0002090000-b68f26cd91afdef0f9e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 20V, Positive-QTOF	splash10-00di-0239570000-ef2de0e29ab9c321aec7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucoside 40V, Positive-QTOF	splash10-05fr-9327320000-a5eae40db68af1815c6e	2021-09-23	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

611

FooDB ID

FDB021108

KNApSAcK ID

Not Available

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

72577875

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Sesaminol glucoside (HMDB0041209)

MOL for HMDB0041209 (Sesaminol glucoside)

3D MOL for HMDB0041209 (Sesaminol glucoside)

3D SDF for HMDB0041209 (Sesaminol glucoside)

3D-SDF for HMDB0041209 (Sesaminol glucoside)

PDB for HMDB0041209 (Sesaminol glucoside)

3D PDB for HMDB0041209 (Sesaminol glucoside)

SMILES for HMDB0041209 (Sesaminol glucoside)

INCHI for HMDB0041209 (Sesaminol glucoside)

Structure for HMDB0041209 (Sesaminol glucoside)

3D Structure for HMDB0041209 (Sesaminol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra