NP-MRD: Showing NP-Card for 17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid (NP0275926)

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Record Information

Version

2.0

Created at

2022-09-08 23:50:18 UTC

Updated at

2022-09-08 23:50:19 UTC

NP-MRD ID

NP0275926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

Description

17-Hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]Octadecane-9-carboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid is found in Ipomoea nil. Based on a literature review very few articles have been published on 17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]Octadecane-9-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092201502D          

 37 42  0  0  0  0            999 V2000
    6.7076   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -1.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5360   -0.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9969    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0171    0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9660   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1452    0.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  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  2  0  0  0  0
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 33 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092201502D          

 37 42  0  0  0  0            999 V2000
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    3.7284   -1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    0.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 10 32  1  0  0  0  0
 15 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(COC1=O)CC(OC1OC(CO)C(O)C(O)C1O)C2O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-10-5-25-6-11(10)3-4-14(25)26-7-12(36-22-18(30)17(29)16(28)13(8-27)37-22)20(31)24(2,23(34)35-9-26)19(26)15(25)21(32)33/h11-20,22,27-31H,1,3-9H2,2H3,(H,32,33)

> <INCHI_KEY>
ALHCXOKPRSAZHE-UHFFFAOYSA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.563

> <EXACT_MASS>
524.225761979

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.94913575823288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <JCHEM_LOGP>
-1.1068437389999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.188571606611585

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0154042763517115

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835533369646

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
122.57530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      12.521  -2.212   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.893  -2.256   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.386  -1.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.245  -2.837   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.486  -3.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.764  -3.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.154  -5.382   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.568  -5.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.603  -4.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.032  -4.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.501  -4.389   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.301  -3.423   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.136  -1.892   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.534  -1.699   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.102  -0.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.810   0.299   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.633  -0.527   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.613   0.527   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.897  -1.285   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.467  -0.776   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.220   0.785   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.819   1.425   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.672   2.958   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.271   3.598   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.017   2.704   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.927   3.851   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.780   5.384   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.328   3.212   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.582   4.105   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.474   1.679   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.232   1.336   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.998  -3.024   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.508  -2.217   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.960  -1.908   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.403  -0.081   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.223   0.606   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.871   1.369   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   34                                             
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   32   33                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   33                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   10                                                       
CONECT   33   15   10   34                                                  
CONECT   34   33    4   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Value	Source
17-Hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1,.0,.0,]octadecane-9-carboxylate	Generator

Chemical Formula

C₂₆H₃₆O₁₁

Average Mass

524.5630 Da

Monoisotopic Mass

524.22576 Da

IUPAC Name

17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

Traditional Name

17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12C3C(C(O)=O)C45CC(CCC4C3(COC1=O)CC(OC1OC(CO)C(O)C(O)C1O)C2O)C(=C)C5

InChI Identifier

InChI=1S/C26H36O11/c1-10-5-25-6-11(10)3-4-14(25)26-7-12(36-22-18(30)17(29)16(28)13(8-27)37-22)20(31)24(2,23(34)35-9-26)19(26)15(25)21(32)33/h11-20,22,27-31H,1,3-9H2,2H3,(H,32,33)

InChI Key

ALHCXOKPRSAZHE-UHFFFAOYSA-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
Ipomoea nil	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
20-norgibberellane-6-carboxylic acid
20-norgibberellane diterpenoid
Diterpenoid
Diterpene lactone
Gibberellin
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Delta_valerolactone
Delta valerolactone
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
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
logP	-1.1	ChemAxon
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	122.58 m³·mol⁻¹	ChemAxon
Polarizability	52.95 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

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

163024148

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid (NP0275926)

MOL for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)

3D MOL for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)

3D SDF for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)

3D-SDF for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)

PDB for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)

3D PDB for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)

SMILES for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)

INCHI for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)

Structure for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)

3D Structure for NP0275926 (17-hydroxy-11-methyl-6-methylidene-12-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid)