NP-MRD: Showing NP-Card for Sesaminol 2-triglucoside (NP0339428)

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Record Information

Version

2.0

Created at

2024-09-11 21:47:54 UTC

Updated at

2024-09-11 21:47:54 UTC

NP-MRD ID

NP0339428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sesaminol 2-triglucoside

Description

Sesaminol 2-triglucoside belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on Sesaminol 2-triglucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272300202D          

 58 65  0  0  0  0            999 V2000
   -3.9003  161.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003  160.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  160.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713  160.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713  161.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  161.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149  162.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297  162.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042  162.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569  160.2268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0424  160.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569  159.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424  158.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279  159.4017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3279  160.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865  158.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010  159.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865  158.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010  157.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155  158.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155  158.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854  156.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104  156.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653  157.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  159.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148  159.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292  158.9893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3292  158.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6147  157.7518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9003  158.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9003  158.9893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1858  157.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147  156.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437  157.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437  159.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582  158.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003  156.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003  155.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1858  155.2768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4713  155.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4713  156.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1858  156.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7569  156.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568  155.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  154.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147  155.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147  154.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871  158.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016  158.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9016  157.7517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1871  157.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4726  157.7517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4726  158.5768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7582  157.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871  156.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160  157.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160  158.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3305  158.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 19  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10  4  1  1  0  0  0
  3 25  1  0  0  0  0
 31 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  1  0  0  0
 28 29  1  0  0  0  0
 28 34  1  6  0  0  0
 29 30  1  0  0  0  0
 29 33  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 35 36  1  0  0  0  0
 42 32  1  1  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  1  0  0  0
 39 40  1  0  0  0  0
 39 45  1  6  0  0  0
 40 41  1  0  0  0  0
 40 44  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 46 47  1  0  0  0  0
 53 36  1  1  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 57  1  1  0  0  0
 50 51  1  0  0  0  0
 50 56  1  6  0  0  0
 51 52  1  0  0  0  0
 51 55  1  1  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
 57 58  1  0  0  0  0
M  END


  Mrv2104 05272300202D          

 58 65  0  0  0  0            999 V2000
   -3.9003  161.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003  160.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  160.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713  160.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713  161.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  161.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149  162.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297  162.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042  162.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569  160.2268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0424  160.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569  159.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424  158.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279  159.4017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3279  160.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865  158.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010  159.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865  158.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010  157.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155  158.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155  158.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854  156.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104  156.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653  157.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  159.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148  159.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292  158.9893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3292  158.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6147  157.7518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9003  158.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9003  158.9893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1858  157.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147  156.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437  157.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437  159.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582  158.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003  156.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003  155.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1858  155.2768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4713  155.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4713  156.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1858  156.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7569  156.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568  155.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  154.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147  155.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147  154.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871  158.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016  158.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9016  157.7517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1871  157.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4726  157.7517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4726  158.5768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7582  157.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871  156.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160  157.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160  158.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3305  158.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 19  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10  4  1  1  0  0  0
  3 25  1  0  0  0  0
 31 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  1  0  0  0
 28 29  1  0  0  0  0
 28 34  1  6  0  0  0
 29 30  1  0  0  0  0
 29 33  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 35 36  1  0  0  0  0
 42 32  1  1  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  1  0  0  0
 39 40  1  0  0  0  0
 39 45  1  6  0  0  0
 40 41  1  0  0  0  0
 40 44  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 46 47  1  0  0  0  0
 53 36  1  1  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 57  1  1  0  0  0
 50 51  1  0  0  0  0
 50 56  1  6  0  0  0
 51 52  1  0  0  0  0
 51 55  1  1  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/s2

> <INCHI_KEY>
KKJBZOSTUMQZAI-FXZWMITKNA-N

> <FORMULA>
C36H46O22

> <MOLECULAR_WEIGHT>
830.742

> <EXACT_MASS>
830.248073121

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.94538635306938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-3.392308413

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31336002400084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847409944047403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377317751254

> <JCHEM_POLAR_SURFACE_AREA>
313.06

> <JCHEM_REFRACTIVITY>
181.13830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.281 301.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.281 299.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.947 299.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.613 299.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.613 301.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.947 302.170   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.188 303.691   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.709 303.932   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.408 302.560   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.280 299.090   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.946 299.860   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.280 297.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.946 296.780   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.612 297.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.612 299.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.721 296.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.055 297.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.721 295.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.055 294.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.389 295.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.389 296.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.586 292.785   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.126 292.785   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.602 294.250   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.947 297.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.614 297.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.948 296.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.948 295.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.614 294.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.281 295.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.281 296.780   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.947 294.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.614 292.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -11.282 294.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.282 297.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.615 296.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.281 292.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.281 290.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.947 289.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.613 290.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.613 292.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.947 292.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.280 292.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.279 289.850   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.947 288.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.614 289.850   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.614 288.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -15.283 296.780   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -16.616 296.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -16.616 294.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -15.283 293.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.949 294.470   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.949 296.010   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.615 293.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -15.283 292.160   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -17.950 293.700   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -17.950 296.780   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -19.284 296.010   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    1                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10   11   12    4                                                  
CONECT   11   10   15                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   11   14                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16   21                                                       
CONECT   18   16   19                                                       
CONECT   19   18   22   20                                                  
CONECT   20   21   19   24                                                  
CONECT   21   17   20                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   20   23                                                       
CONECT   25    3   31                                                       
CONECT   26   27   31                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   25   26   30                                                  
CONECT   32   30   42                                                       
CONECT   33   29                                                            
CONECT   34   28                                                            
CONECT   35   27   36                                                       
CONECT   36   35   53                                                       
CONECT   37   38   42                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   32   37   41                                                  
CONECT   43   41                                                            
CONECT   44   40                                                            
CONECT   45   39                                                            
CONECT   46   38   47                                                       
CONECT   47   46                                                            
CONECT   48   49   53                                                       
CONECT   49   48   50   57                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   36   48   52                                                  
CONECT   54   52                                                            
CONECT   55   51                                                            
CONECT   56   50                                                            
CONECT   57   49   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆O₂₂

Average Mass

830.7420 Da

Monoisotopic Mass

830.24807 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/s2

InChI Key

KKJBZOSTUMQZAI-FXZWMITKNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Benzodioxole
Oxane
Para-dioxane
Benzenoid
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-3.4	ChemAxon
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	313.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	181.14 m³·mol⁻¹	ChemAxon
Polarizability	78.95 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sesaminol 2-triglucoside (NP0339428)

MOL for NP0339428 (Sesaminol 2-triglucoside)

3D MOL for NP0339428 (Sesaminol 2-triglucoside)

3D SDF for NP0339428 (Sesaminol 2-triglucoside)

3D-SDF for NP0339428 (Sesaminol 2-triglucoside)

PDB for NP0339428 (Sesaminol 2-triglucoside)

3D PDB for NP0339428 (Sesaminol 2-triglucoside)

SMILES for NP0339428 (Sesaminol 2-triglucoside)

INCHI for NP0339428 (Sesaminol 2-triglucoside)

Structure for NP0339428 (Sesaminol 2-triglucoside)

3D Structure for NP0339428 (Sesaminol 2-triglucoside)