NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0207737)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 04:27:57 UTC

Updated at

2022-09-05 04:27:57 UTC

NP-MRD ID

NP0207737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Grevilloside H 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. (2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Grevillea robusta. Based on a literature review very few articles have been published on Grevilloside H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206272D          

 26 27  0  0  1  0            999 V2000
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
 13 26  2  0  0  0  0
  8 26  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    7.2001    0.0497   -3.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    0.9484   -2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    0.3626   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -0.0533   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.6417   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    0.3413    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -0.2224    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -0.6371    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -1.9467    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -2.3562    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -3.6604    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.4718    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -0.1872    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    0.7123    1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    0.4739    0.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3618    1.3002   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    0.7281   -0.6802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9406    1.3183   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147    0.6924   -2.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931    0.9252    0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8546    0.5830   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    0.0730    1.5773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0932    0.0530    2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.6522    2.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3203    0.0086    3.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    0.2434    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -0.8772   -3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    1.8441   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796    1.2101   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    1.1221   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.5038   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859    0.7341   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590   -0.8945   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -1.5394   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003   -0.8686   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    1.2828    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    0.5538    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454    0.5659    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.0953    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -2.6379    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -4.4191    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -1.8781    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.5523    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -0.3507   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    1.0413   -2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    2.4093   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.2356   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374    2.0068    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4270    1.3891    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252   -0.9333    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6887    0.8631    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    1.7389    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974    0.4932    3.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    1.2424    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26  8  1  0
 24 15  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 15 43  1  6
 17 44  1  6
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  1
 21 49  1  0
 22 50  1  6
 23 51  1  0
 24 52  1  1
 25 53  1  0
 26 54  1  0
M  END


  Mrv1652309052206272D          

 26 27  0  0  1  0            999 V2000
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
 13 26  2  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O8/c19-6-4-2-1-3-5-11-7-12(21)9-13(8-11)25-18-17(24)16(23)15(22)14(10-20)26-18/h7-9,14-24H,1-6,10H2/t14-,15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
XVEDLYFQMOHZLU-UYTYNIKBSA-N

> <FORMULA>
C18H28O8

> <MOLECULAR_WEIGHT>
372.414

> <EXACT_MASS>
372.178417862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.205626325342045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.39763317700000045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20097350781045

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.527843537511751

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9901287617733079

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
92.13910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.674  -6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.673  -8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈O₈

Average Mass

372.4140 Da

Monoisotopic Mass

372.17842 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCCCCCCC1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

InChI Identifier

InChI=1S/C18H28O8/c19-6-4-2-1-3-5-11-7-12(21)9-13(8-11)25-18-17(24)16(23)15(22)14(10-20)26-18/h7-9,14-24H,1-6,10H2/t14-,15-,16+,17-,18-/m1/s1

InChI Key

XVEDLYFQMOHZLU-UYTYNIKBSA-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
Grevillea robusta	LOTUS Database	35616633

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

Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Fatty alcohol
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
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

102295956

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-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0207737)

MOL for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0207737 ((2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(6-hydroxyhexyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)