NP-MRD: Showing NP-Card for (4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione (NP0202886)

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Record Information

Version

2.0

Created at

2022-09-04 22:12:24 UTC

Updated at

2022-09-04 22:12:24 UTC

NP-MRD ID

NP0202886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione

Description

Hydramacroside B 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. (4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione is found in Hydrangea macrophylla. Based on a literature review very few articles have been published on Hydramacroside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200122D          

 43 46  0  0  1  0            999 V2000
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 43 42  1  1  0  0  0
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  3 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052200122D          

 43 46  0  0  1  0            999 V2000
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   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   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
    0.0000    3.3000    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   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    2.0625    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 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
    5.0013    1.2375    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
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  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  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 17  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 23 42  1  0  0  0  0
 43 42  1  1  0  0  0
 19 43  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CC(CC(=O)C[C@@H](O)CC(=O)CCC4=CC=C(O)C=C4)OC3=O)[C@H]2C=C)[C@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O13/c1-2-21-22-12-20(11-19(35)10-18(34)9-17(33)8-5-15-3-6-16(32)7-4-15)41-28(39)23(22)14-40-29(21)43-30-27(38)26(37)25(36)24(13-31)42-30/h2-4,6-7,14,18,20-22,24-27,29-32,34,36-38H,1,5,8-13H2/t18-,20?,21+,22-,24+,25+,26+,27+,29-,30-/m0/s1

> <INCHI_KEY>
NRVMYJKCFMJRML-LACQVYASSA-N

> <FORMULA>
C30H38O13

> <MOLECULAR_WEIGHT>
606.621

> <EXACT_MASS>
606.231241284

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.970099465721184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-1-[(4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione

> <JCHEM_LOGP>
0.4746903976666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20686588037788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504437672476888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8391397394792177

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
147.16399999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-1-[(4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione

> <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  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -16.004   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   23   43                                                       
CONECT   43   42   19    3                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₃

Average Mass

606.6210 Da

Monoisotopic Mass

606.23124 Da

IUPAC Name

(4S)-1-[(4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione

Traditional Name

(4S)-1-[(4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CC(CC(=O)C[C@@H](O)CC(=O)CCC4=CC=C(O)C=C4)OC3=O)[C@H]2C=C)[C@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H38O13/c1-2-21-22-12-20(11-19(35)10-18(34)9-17(33)8-5-15-3-6-16(32)7-4-15)41-28(39)23(22)14-40-29(21)43-30-27(38)26(37)25(36)24(13-31)42-30/h2-4,6-7,14,18,20-22,24-27,29-32,34,36-38H,1,5,8-13H2/t18-,20?,21+,22-,24+,25+,26+,27+,29-,30-/m0/s1

InChI Key

NRVMYJKCFMJRML-LACQVYASSA-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
Hydrangea macrophylla	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
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty alcohol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Delta_valerolactone
Delta valerolactone
Benzenoid
Oxane
Monosaccharide
Beta-hydroxy ketone
Monocyclic benzene moiety
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.47	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	147.16 m³·mol⁻¹	ChemAxon
Polarizability	61.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

171119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione (NP0202886)

MOL for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)

3D MOL for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)

3D SDF for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)

3D-SDF for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)

PDB for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)

3D PDB for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)

SMILES for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)

INCHI for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)

Structure for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)

3D Structure for NP0202886 ((4s)-1-[(4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione)