NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0328877)

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Record Information

Version

2.0

Created at

2022-09-12 12:44:11 UTC

Updated at

2022-09-12 12:44:11 UTC

NP-MRD ID

NP0328877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

4-Hydroxy-trans-cinnamyl 3-O-[4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl]-beta-D-glucopyranoside 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. (2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Boschniakia rossica. Based on a literature review very few articles have been published on 4-Hydroxy-trans-cinnamyl 3-O-[4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl]-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214442D          

 43 46  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  6  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
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   -1.0331    1.7105    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.6938   -0.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0389   -0.3292    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.5294    0.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7551   -0.3394    2.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    0.7896    2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8292   -0.0978    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    1.2053    3.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7256    2.5725   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    1.5070   -0.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1430    0.4130   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    0.7728   -0.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0425    0.4074    0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3636   -0.7594    4.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4930    1.8041    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8322   -4.4145   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921   -2.6445    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -1.3315   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2317    2.1052   -3.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366    2.0225   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5349   -2.1603   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
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  9 10  1  0
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 38 78  1  1
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 43 83  1  0
M  END


  Mrv1652309122214442D          

 43 46  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 13 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
  4 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0328877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC\C=C\C3=CC=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O16/c1-11-23(42-27-20(35)18(33)16(31)14(9-28)41-27)19(34)21(36)26(39-11)43-24-17(32)15(10-29)40-25(22(24)37)38-8-2-3-12-4-6-13(30)7-5-12/h2-7,11,14-37H,8-10H2,1H3/b3-2+/t11-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+,26-,27-/m0/s1

> <INCHI_KEY>
WZRJOJIMHCIRCM-ZIAGBSLVSA-N

> <FORMULA>
C27H40O16

> <MOLECULAR_WEIGHT>
620.601

> <EXACT_MASS>
620.231635208

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.673452709417106

> <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,5R,6S)-6-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.753350570000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.778314797812302

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.507390280046765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575127186

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
140.86960000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   13    6   26                                                  
CONECT   26   25                                                            
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    2   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-trans-cinnamyl 3-O-[4-O-b-D-glucopyranosyl-a-L-rhamnopyranosyl]-b-D-glucopyranoside	Generator
4-Hydroxy-trans-cinnamyl 3-O-[4-O-β-D-glucopyranosyl-α-L-rhamnopyranosyl]-β-D-glucopyranoside	Generator

Chemical Formula

C₂₇H₄₀O₁₆

Average Mass

620.6010 Da

Monoisotopic Mass

620.23164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC\C=C\C3=CC=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H40O16/c1-11-23(42-27-20(35)18(33)16(31)14(9-28)41-27)19(34)21(36)26(39-11)43-24-17(32)15(10-29)40-25(22(24)37)38-8-2-3-12-4-6-13(30)7-5-12/h2-7,11,14-37H,8-10H2,1H3/b3-2+/t11-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+,26-,27-/m0/s1

InChI Key

WZRJOJIMHCIRCM-ZIAGBSLVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Boschniakia rossica	LOTUS Database	35616633

Chemical Taxonomy

Description

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
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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

71664683

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0328877)

MOL for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0328877 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6s)-6-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)