NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol (NP0246274)

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Record Information

Version

2.0

Created at

2022-09-07 07:41:14 UTC

Updated at

2022-09-07 07:41:14 UTC

NP-MRD ID

NP0246274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol

Description

(1S)-1alpha-[(1E,3S)-3-(beta-D-Glucopyranosyloxy)-1-butenyl]-2,2,6alpha-trimethyl-4alpha-(beta-D-glucopyranosyloxy)-7-oxabicyclo[4.1.0]Heptane belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol is found in Equisetum ramosissimum. Based on a literature review very few articles have been published on (1S)-1alpha-[(1E,3S)-3-(beta-D-Glucopyranosyloxy)-1-butenyl]-2,2,6alpha-trimethyl-4alpha-(beta-D-glucopyranosyloxy)-7-oxabicyclo[4.1.0]Heptane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209412D          

 38 41  0  0  1  0            999 V2000
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0487    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1921   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1737   -5.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4112   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9987   -3.6829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  9 10  1  0  0  0  0
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 19 20  1  6  0  0  0
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 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 10 23  1  0  0  0  0
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  5 24  1  0  0  0  0
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  2 27  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072209412D          

 38 41  0  0  1  0            999 V2000
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0487   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -3.6829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7612   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -5.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7612   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -5.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4112   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -4.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2362   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -3.6829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    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  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0246274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@@]12O[C@]1(C)C[C@H](CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O13/c1-11(34-21-19(32)17(30)15(28)13(9-26)36-21)5-6-25-23(2,3)7-12(8-24(25,4)38-25)35-22-20(33)18(31)16(29)14(10-27)37-22/h5-6,11-22,26-33H,7-10H2,1-4H3/b6-5+/t11-,12-,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,24+,25-/m0/s1

> <INCHI_KEY>
SQTKMGALJXXATL-BVKRKREASA-N

> <FORMULA>
C25H42O13

> <MOLECULAR_WEIGHT>
550.598

> <EXACT_MASS>
550.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.458876029044895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3S)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.432682651666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430456582963991

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909318545287544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415728603

> <JCHEM_POLAR_SURFACE_AREA>
211.28999999999996

> <JCHEM_REFRACTIVITY>
128.00660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3S)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.731  -4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.224  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.558   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.891  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.225   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.559  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.891  -1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.225  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.558  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.558  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.224  -1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.890  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.421  -5.541   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.191  -6.875   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.421  -8.208   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.191  -9.542   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.421 -10.876   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.191 -12.209   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.731  -9.542   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.501 -10.876   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.501  -8.208   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.041  -8.208   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.731  -6.875   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.501  -5.541   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   24                                             
CONECT    6    5    7                                                       
CONECT    7    6    5    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21                                                            
CONECT   23   10   24                                                       
CONECT   24   23    5   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1S)-1a-[(1E,3S)-3-(b-D-Glucopyranosyloxy)-1-butenyl]-2,2,6a-trimethyl-4a-(b-D-glucopyranosyloxy)-7-oxabicyclo[4.1.0]heptane	Generator
(1S)-1Α-[(1E,3S)-3-(β-D-glucopyranosyloxy)-1-butenyl]-2,2,6α-trimethyl-4α-(β-D-glucopyranosyloxy)-7-oxabicyclo[4.1.0]heptane	Generator

Chemical Formula

C₂₅H₄₂O₁₃

Average Mass

550.5980 Da

Monoisotopic Mass

550.26254 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@@]12O[C@]1(C)C[C@H](CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C25H42O13/c1-11(34-21-19(32)17(30)15(28)13(9-26)36-21)5-6-25-23(2,3)7-12(8-24(25,4)38-25)35-22-20(33)18(31)16(29)14(10-27)37-22/h5-6,11-22,26-33H,7-10H2,1-4H3/b6-5+/t11-,12-,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,24+,25-/m0/s1

InChI Key

SQTKMGALJXXATL-BVKRKREASA-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
Equisetum ramosissimum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Oxepane
Monosaccharide
Oxane
Secondary alcohol
Acetal
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

23583760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol (NP0246274)

MOL for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)

PDB for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)

Structure for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0246274 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-{[(1r,3s,6s)-1,5,5-trimethyl-6-[(1e,3s)-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol)