NP-MRD: Showing NP-Card for 11-Dehydroxygrevilloside B (NP0137716)

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Record Information

Version

2.0

Created at

2022-05-31 16:04:43 UTC

Updated at

2022-05-31 16:04:43 UTC

NP-MRD ID

NP0137716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Dehydroxygrevilloside B

Description

11-Dehydroxygrevilloside B belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 11-Dehydroxygrevilloside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218042D          

 29 30  0  0  1  0            999 V2000
   -7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  1  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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 15 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  9 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  1  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    4.9520    1.6054    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    0.4622    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.0840    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -0.5794    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -1.1322   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.6124   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -2.9107   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -3.3087    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -4.6102    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -2.4195    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -1.0839   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.2449   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.0946   -0.8033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3044    1.8242    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    1.6094    0.5419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7965    0.3588    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867    0.4534    2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    1.5778   -0.6094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9241    2.8499   -1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.7727   -1.7586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0427   -0.5833   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    1.2720   -2.0565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7125    2.6192   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -0.7103   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    2.0045    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236    2.3995    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.2596    2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.3778    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    0.8232    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -0.9188   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    0.7427   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -1.3690    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    0.2551    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -0.3102   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -1.9410   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -3.6323    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -5.2987    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -2.6992    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    1.4456   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    2.5072    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    0.3193    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.5756    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -0.0254    3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    1.0593   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    3.5258   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773    0.9327   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.0719   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.6503   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    2.7680   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    0.3070   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 24  2  0
 24  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 13 22  1  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20 18  1  0
 18 19  1  0
 18 15  1  0
 10 11  1  0
 15 40  1  1
 16 41  1  0
 16 42  1  0
 17 43  1  0
 13 39  1  6
 24 50  1  0
  5 34  1  0
  5 35  1  0
  4 32  1  0
  4 33  1  0
  3 30  1  0
  3 31  1  0
  2 28  1  0
  2 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 22 48  1  6
 23 49  1  0
 20 46  1  6
 21 47  1  0
 18 44  1  1
 19 45  1  0
M  END


  Mrv1652305312218042D          

 29 30  0  0  1  0            999 V2000
   -7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  1  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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 15 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  9 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0137716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(CCCCC)=CC(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O7/c1-2-3-4-5-10-6-11(19)8-12(7-10)23-17-16(22)15(21)14(20)13(9-18)24-17/h6-8,13-22H,2-5,9H2,1H3/t13-,14-,15+,16-,17-/m1/s1

> <INCHI_KEY>
MWVXDTUYXNKDPO-NQNKBUKLSA-N

> <FORMULA>
C17H26O7

> <MOLECULAR_WEIGHT>
342.388

> <EXACT_MASS>
342.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.07962067544382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-pentylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.3897431286666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20097350843542

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.527843863747437

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343726333

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
85.60940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-pentylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0     -13.337   3.080   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -14.670   3.850   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -8.002   3.080   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -9.336   0.770   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0     -12.003   0.770   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0     -10.669   3.080   0.000  0.00  0.00           H+0
HETATM   29  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   27                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   21                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    9                                                       
CONECT   21    6   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24    2   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₇

Average Mass

342.3880 Da

Monoisotopic Mass

342.16785 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

197307-49-6

SMILES

[H][C@]1(CO)O[C@@]([H])(OC2=CC(CCCCC)=CC(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C17H26O7/c1-2-3-4-5-10-6-11(19)8-12(7-10)23-17-16(22)15(21)14(20)13(9-18)24-17/h6-8,13-22H,2-5,9H2,1H3/t13-,14-,15+,16-,17-/m1/s1

InChI Key

MWVXDTUYXNKDPO-NQNKBUKLSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary 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

28425517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91885017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 11-Dehydroxygrevilloside B (NP0137716)

MOL for NP0137716 (11-Dehydroxygrevilloside B)

3D MOL for NP0137716 (11-Dehydroxygrevilloside B)

3D SDF for NP0137716 (11-Dehydroxygrevilloside B)

3D-SDF for NP0137716 (11-Dehydroxygrevilloside B)

PDB for NP0137716 (11-Dehydroxygrevilloside B)

3D PDB for NP0137716 (11-Dehydroxygrevilloside B)

SMILES for NP0137716 (11-Dehydroxygrevilloside B)

INCHI for NP0137716 (11-Dehydroxygrevilloside B)

Structure for NP0137716 (11-Dehydroxygrevilloside B)

3D Structure for NP0137716 (11-Dehydroxygrevilloside B)