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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:32 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041210

Secondary Accession Numbers

HMDB41210

Metabolite Identification

Common Name

Sesaminol glucosyl-(1->2)-glucoside

Description

Sesaminol glucosyl-(1->2)-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 glucosyl-(1->2)-glucoside has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make sesaminol glucosyl-(1->2)-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sesaminol glucosyl-(1->2)-glucoside.

Structure

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


  Mrv0541 05061312282D          

 49 56  0  0  0  0            999 V2000
    5.1929   -1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849   -3.6578    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
    4.4784   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    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
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -1.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205   -2.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644   -3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 12  1  1  0  0  0  0
 12  3  2  0  0  0  0
 13  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17  5  2  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 19  2  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
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 29 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 30  1  0  0  0  0
 33  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40  9  1  0  0  0  0
 40 28  1  0  0  0  0
 41  8  1  0  0  0  0
 41 29  1  0  0  0  0
 42 10  1  0  0  0  0
 42 16  1  0  0  0  0
 43 10  1  0  0  0  0
 43 18  1  0  0  0  0
 44 11  1  0  0  0  0
 44 19  1  0  0  0  0
 45 11  1  0  0  0  0
 45 20  1  0  0  0  0
 46 17  1  0  0  0  0
 46 32  1  0  0  0  0
 47 21  1  0  0  0  0
 47 31  1  0  0  0  0
 48 22  1  0  0  0  0
 48 32  1  0  0  0  0
 49 30  1  0  0  0  0
 49 31  1  0  0  0  0
M  END

HMDB0041210
     RDKit          3D
Sesaminol glucosyl-(1->2)-glucoside
 87 94  0  0  0  0  0  0  0  0999 V2000
   -2.9218   -1.0843    4.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -0.7664    3.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.7096    3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.1728    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.1320    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.1636    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -0.2587   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -1.2135   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.6124   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -1.2789   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.6121   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -3.3089   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -2.5735   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -1.1962   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -0.5152   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    0.9069   -1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    1.3915   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    1.9383   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    2.7060   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    2.6293   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    2.2930    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    0.9718    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    0.6622    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999    1.6296    2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    2.9375    2.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    3.2637    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    3.7138    3.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    2.9278    4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312282D          

 49 56  0  0  0  0            999 V2000
    5.1929   -1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0902    0.4204    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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 49 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041210

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2

> <INCHI_KEY>
TUTPGZDOPYRLSX-UHFFFAOYSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.6339

> <EXACT_MASS>
694.21089979

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
68.33178095957996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.8957694033333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.70039015213592

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089748531597767

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576692617

> <JCHEM_POLAR_SURFACE_AREA>
233.9099999999999

> <JCHEM_REFRACTIVITY>
156.28439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041210
     RDKit          3D
Sesaminol glucosyl-(1->2)-glucoside
 87 94  0  0  0  0  0  0  0  0999 V2000
   -2.9218   -1.0843    4.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -0.7664    3.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.7096    3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.1728    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.1320    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.1636    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -0.2587   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -1.2135   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.6124   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -1.2789   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.6121   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -3.3089   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -2.5735   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -1.1962   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -0.5152   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
 48 86  1  0
 49 87  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       9.693  -2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.027  -2.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.360  -4.390   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      10.532  10.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.589  -1.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.545  -6.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.360  -2.850   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       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.359  -0.229   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.027  -4.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.693  -5.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.532   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      11.866   8.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.866   6.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.532   5.923   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.026  -2.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.199   6.693   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.866  11.313   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.197   8.233   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.200   9.003   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.198  10.543   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.200   5.923   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.865   9.003   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.532   4.383   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.619  -2.707   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.605   1.929   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.172  -5.421   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.014  -6.667   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.199   8.233   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.864   6.693   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.865   5.923   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1   16                                                       
CONECT    3   12   18                                                       
CONECT    4   13   19                                                       
CONECT    5   17   20                                                       
CONECT    6   21   33                                                       
CONECT    7   22   34                                                       
CONECT    8   14   41                                                       
CONECT    9   15   40                                                       
CONECT   10   42   43                                                       
CONECT   11   44   45                                                       
CONECT   12    1    3   28                                                  
CONECT   13    4   17   29                                                  
CONECT   14    8   15   28                                                  
CONECT   15    9   14   29                                                  
CONECT   16    2   18   42                                                  
CONECT   17    5   13   46                                                  
CONECT   18    3   16   43                                                  
CONECT   19    4   20   44                                                  
CONECT   20    5   19   45                                                  
CONECT   21    6   23   47                                                  
CONECT   22    7   24   48                                                  
CONECT   23   21   25   35                                                  
CONECT   24   22   26   36                                                  
CONECT   25   23   27   37                                                  
CONECT   26   24   30   38                                                  
CONECT   27   25   31   39                                                  
CONECT   28   12   14   40                                                  
CONECT   29   13   15   41                                                  
CONECT   30   26   32   49                                                  
CONECT   31   27   47   49                                                  
CONECT   32   30   46   48                                                  
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40    9   28                                                       
CONECT   41    8   29                                                       
CONECT   42   10   16                                                       
CONECT   43   10   18                                                       
CONECT   44   11   19                                                       
CONECT   45   11   20                                                       
CONECT   46   17   32                                                       
CONECT   47   21   31                                                       
CONECT   48   22   32                                                       
CONECT   49   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

COMPND    HMDB0041210
HETATM    1  O1  UNL     1      -2.922  -1.084   4.722  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.416  -0.766   3.444  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.690   0.710   3.226  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.271   1.173   2.019  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.142   1.132   0.967  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.231  -0.164   0.475  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.845  -0.259  -0.850  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.775  -1.214  -1.189  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.546  -0.612  -1.532  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.678  -1.279  -1.553  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.809  -2.612  -1.348  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.006  -3.309  -1.362  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.154  -2.573  -1.607  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.051  -1.196  -1.822  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.865  -0.515  -1.806  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.613   0.907  -1.965  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.959   1.392  -0.767  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.048   1.938  -0.052  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.823   2.706  -1.062  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.290   2.629  -0.936  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.814   2.293   0.419  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.007   0.972   0.792  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.492   0.662   2.053  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.800   1.630   2.976  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.612   2.937   2.616  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.122   3.264   1.345  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.992   3.714   3.714  1.00  0.00           O  
HETATM   28  C22 UNL     1       6.768   2.928   4.595  1.00  0.00           C  
HETATM   29  O7  UNL     1       6.287   1.623   4.274  1.00  0.00           O  
HETATM   30  O8  UNL     1       4.770   1.697  -1.827  1.00  0.00           O  
HETATM   31  C23 UNL     1       3.897   1.692  -2.875  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.553   1.918  -2.354  1.00  0.00           C  
HETATM   33  O9  UNL     1       4.227  -3.424  -1.584  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.771  -4.776  -1.557  1.00  0.00           C  
HETATM   35  O10 UNL     1       2.400  -4.625  -1.187  1.00  0.00           O  
HETATM   36  O11 UNL     1      -2.121  -1.952  -2.390  1.00  0.00           O  
HETATM   37  C26 UNL     1      -3.105  -2.881  -2.030  1.00  0.00           C  
HETATM   38  C27 UNL     1      -3.429  -3.737  -3.199  1.00  0.00           C  
HETATM   39  O12 UNL     1      -2.348  -4.478  -3.690  1.00  0.00           O  
HETATM   40  C28 UNL     1      -4.305  -2.083  -1.620  1.00  0.00           C  
HETATM   41  O13 UNL     1      -5.431  -2.410  -2.375  1.00  0.00           O  
HETATM   42  C29 UNL     1      -4.102  -0.608  -1.652  1.00  0.00           C  
HETATM   43  O14 UNL     1      -4.063  -0.039  -2.896  1.00  0.00           O  
HETATM   44  C30 UNL     1      -4.440   1.757   1.366  1.00  0.00           C  
HETATM   45  O15 UNL     1      -5.292   2.099   0.355  1.00  0.00           O  
HETATM   46  C31 UNL     1      -5.076   0.980   2.493  1.00  0.00           C  
HETATM   47  O16 UNL     1      -5.342  -0.332   2.208  1.00  0.00           O  
HETATM   48  C32 UNL     1      -4.085   1.021   3.636  1.00  0.00           C  
HETATM   49  O17 UNL     1      -4.200   2.255   4.309  1.00  0.00           O  
HETATM   50  H1  UNL     1      -3.713  -1.647   4.693  1.00  0.00           H  
HETATM   51  H2  UNL     1      -1.319  -0.975   3.510  1.00  0.00           H  
HETATM   52  H3  UNL     1      -2.942  -1.419   2.729  1.00  0.00           H  
HETATM   53  H4  UNL     1      -2.033   1.223   4.001  1.00  0.00           H  
HETATM   54  H5  UNL     1      -2.721   1.825   0.165  1.00  0.00           H  
HETATM   55  H6  UNL     1      -2.540   0.738  -1.262  1.00  0.00           H  
HETATM   56  H7  UNL     1      -1.631  -2.075  -0.478  1.00  0.00           H  
HETATM   57  H8  UNL     1      -0.110  -3.195  -1.154  1.00  0.00           H  
HETATM   58  H9  UNL     1       3.973  -0.687  -2.002  1.00  0.00           H  
HETATM   59  H10 UNL     1       0.720   0.967  -2.696  1.00  0.00           H  
HETATM   60  H11 UNL     1       1.605   2.627   0.696  1.00  0.00           H  
HETATM   61  H12 UNL     1       2.632   1.163   0.437  1.00  0.00           H  
HETATM   62  H13 UNL     1       2.478   3.764  -1.156  1.00  0.00           H  
HETATM   63  H14 UNL     1       4.775   3.612  -1.278  1.00  0.00           H  
HETATM   64  H15 UNL     1       4.773   0.213   0.063  1.00  0.00           H  
HETATM   65  H16 UNL     1       5.643  -0.375   2.345  1.00  0.00           H  
HETATM   66  H17 UNL     1       4.974   4.293   1.057  1.00  0.00           H  
HETATM   67  H18 UNL     1       7.850   3.000   4.337  1.00  0.00           H  
HETATM   68  H19 UNL     1       6.601   3.142   5.659  1.00  0.00           H  
HETATM   69  H20 UNL     1       4.027   0.872  -3.620  1.00  0.00           H  
HETATM   70  H21 UNL     1       4.165   2.624  -3.502  1.00  0.00           H  
HETATM   71  H22 UNL     1       2.023   2.694  -3.074  1.00  0.00           H  
HETATM   72  H23 UNL     1       3.852  -5.273  -2.546  1.00  0.00           H  
HETATM   73  H24 UNL     1       4.349  -5.350  -0.808  1.00  0.00           H  
HETATM   74  H25 UNL     1      -2.677  -3.475  -1.187  1.00  0.00           H  
HETATM   75  H26 UNL     1      -4.263  -4.445  -2.915  1.00  0.00           H  
HETATM   76  H27 UNL     1      -3.850  -3.119  -4.037  1.00  0.00           H  
HETATM   77  H28 UNL     1      -2.384  -5.338  -3.181  1.00  0.00           H  
HETATM   78  H29 UNL     1      -4.502  -2.337  -0.532  1.00  0.00           H  
HETATM   79  H30 UNL     1      -5.792  -1.612  -2.830  1.00  0.00           H  
HETATM   80  H31 UNL     1      -4.949  -0.141  -1.099  1.00  0.00           H  
HETATM   81  H32 UNL     1      -4.966   0.290  -3.131  1.00  0.00           H  
HETATM   82  H33 UNL     1      -4.141   2.750   1.844  1.00  0.00           H  
HETATM   83  H34 UNL     1      -4.864   2.732  -0.269  1.00  0.00           H  
HETATM   84  H35 UNL     1      -5.975   1.517   2.799  1.00  0.00           H  
HETATM   85  H36 UNL     1      -6.258  -0.624   2.455  1.00  0.00           H  
HETATM   86  H37 UNL     1      -4.403   0.248   4.374  1.00  0.00           H  
HETATM   87  H38 UNL     1      -5.043   2.690   4.034  1.00  0.00           H  
CONECT    1    2   50
CONECT    2    3   51   52
CONECT    3    4   48   53
CONECT    4    5
CONECT    5    6   44   54
CONECT    6    7
CONECT    7    8   42   55
CONECT    8    9   36   56
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   57
CONECT   12   13   13   35
CONECT   13   14   33
CONECT   14   15   15   58
CONECT   15   16
CONECT   16   17   32   59
CONECT   17   18
CONECT   18   19   60   61
CONECT   19   20   32   62
CONECT   20   21   30   63
CONECT   21   22   22   26
CONECT   22   23   64
CONECT   23   24   24   65
CONECT   24   25   29
CONECT   25   26   26   27
CONECT   26   66
CONECT   27   28
CONECT   28   29   67   68
CONECT   30   31
CONECT   31   32   69   70
CONECT   32   71
CONECT   33   34
CONECT   34   35   72   73
CONECT   36   37
CONECT   37   38   40   74
CONECT   38   39   75   76
CONECT   39   77
CONECT   40   41   42   78
CONECT   41   79
CONECT   42   43   80
CONECT   43   81
CONECT   44   45   46   82
CONECT   45   83
CONECT   46   47   48   84
CONECT   47   85
CONECT   48   49   86
CONECT   49   87
END

HMDB0041210
     RDKit          3D
Sesaminol glucosyl-(1->2)-glucoside
 87 94  0  0  0  0  0  0  0  0999 V2000
   -2.9218   -1.0843    4.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -0.7664    3.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.7096    3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.1728    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.1320    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.1636    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -0.2587   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -1.2135   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.6124   -1.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -1.2789   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.6121   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -3.3089   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -2.5735   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -1.1962   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -0.5152   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    0.9069   -1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    1.3915   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    1.9383   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    2.7060   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    2.6293   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    2.2930    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    0.9718    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    0.6622    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999    1.6296    2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    2.9375    2.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    3.2637    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    3.7138    3.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    2.9278    4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    1.6227    4.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    1.6973   -1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    1.6921   -2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534    1.9178   -2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273   -3.4237   -1.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -4.7756   -1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -4.6254   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.9520   -2.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -2.8810   -2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -3.7367   -3.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -4.4782   -3.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -2.0833   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -2.4097   -2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -0.6079   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627   -0.0390   -2.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    1.7572    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921    2.0986    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0756    0.9802    2.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -0.3319    2.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    1.0214    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    2.2546    4.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -1.6471    4.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -0.9747    3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -1.4190    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    1.2234    4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    1.8254    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.7384   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -2.0748   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -3.1953   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -0.6870   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    0.9667   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    2.6268    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    1.1628    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    3.7637   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    3.6120   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726    0.2130    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -0.3753    2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    4.2932    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8499    2.9996    4.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    3.1423    5.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    0.8721   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    2.6243   -3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    2.6944   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -5.2727   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -5.3503   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -3.4755   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -4.4447   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -3.1185   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -5.3379   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -2.3372   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921   -1.6116   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   -0.1410   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    0.2903   -3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    2.7502    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636    2.7323   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    1.5172    2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -0.6238    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    0.2481    4.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431    2.6902    4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₇

Average Molecular Weight

694.6339

Monoisotopic Molecular Weight

694.21089979

IUPAC Name

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

Traditional Name

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

CAS Registry Number

157469-82-4

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2

InChI Key

TUTPGZDOPYRLSX-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzodioxole
Furofuran
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041210)
Cytoplasm (HMDB: HMDB0041210)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041210)

Source

Exogenous

Food

Food (HMDB: HMDB0041210)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0041210)

Not Available

Nutrient (HMDB: HMDB0041210)

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	4.12 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	-1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.28 m³·mol⁻¹	ChemAxon
Polarizability	68.33 Å³	ChemAxon
Number of Rings	8	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]+	254.297	31661259
DarkChem	[M-H]-	245.67	31661259
DeepCCS	[M+H]+	238.58	30932474
DeepCCS	[M-H]-	236.545	30932474
DeepCCS	[M-2H]-	269.785	30932474
DeepCCS	[M+Na]+	244.32	30932474
AllCCS	[M+H]+	245.9	32859911
AllCCS	[M+H-H2O]+	245.2	32859911
AllCCS	[M+NH4]+	246.4	32859911
AllCCS	[M+Na]+	246.6	32859911
AllCCS	[M-H]-	236.5	32859911
AllCCS	[M+Na-2H]-	239.6	32859911
AllCCS	[M+HCOO]-	243.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sesaminol glucosyl-(1->2)-glucoside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O	5689.0	Standard polar	33892256
Sesaminol glucosyl-(1->2)-glucoside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O	5164.5	Standard non polar	33892256
Sesaminol glucosyl-(1->2)-glucoside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O	5972.7	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 glucosyl-(1->2)-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-2512029000-ccd9f58d6919a193e4d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 glucosyl-(1->2)-glucoside 10V, Positive-QTOF	splash10-00e9-0219065000-fcfc9812aeea5c86219a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 20V, Positive-QTOF	splash10-00di-0129030000-3e0b1edbfda1bc953e29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 40V, Positive-QTOF	splash10-0ir0-1925000000-1410c61a6dc309bf4c59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 10V, Negative-QTOF	splash10-02bf-1606279000-07e211bb9d66f83aa1e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 20V, Negative-QTOF	splash10-02vi-2908043000-f47235d707f0d6523661	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 40V, Negative-QTOF	splash10-014i-4906000000-fe7662b827f23f02fcd3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 10V, Negative-QTOF	splash10-0006-0001019000-d37eaabf9a439adaa74e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 20V, Negative-QTOF	splash10-0006-2101049000-0842ca810372b8caefc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 40V, Negative-QTOF	splash10-014i-2129241000-a1018bbb6aa7e298c54f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 10V, Positive-QTOF	splash10-000t-0304198000-b150684adab6d8755d8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 20V, Positive-QTOF	splash10-002b-2901056000-d644e9c3d26d0c2a7bb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesaminol glucosyl-(1->2)-glucoside 40V, Positive-QTOF	splash10-0a4s-9201033000-bce3aaafe377352e7b0e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

628

FooDB ID

FDB021109

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

85328110

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 glucosyl-(1->2)-glucoside (HMDB0041210)

MOL for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

3D MOL for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

3D SDF for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

3D-SDF for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

PDB for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

3D PDB for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

SMILES for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

INCHI for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

Structure for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

3D Structure for HMDB0041210 (Sesaminol glucosyl-(1->2)-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra