NP-MRD: Showing NP-Card for 3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid (NP0241058)

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Record Information

Version

2.0

Created at

2022-09-07 01:02:09 UTC

Updated at

2022-09-07 01:02:09 UTC

NP-MRD ID

NP0241058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid

Description

Gallicaside J 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. 3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid is found in Silene gallica. 3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid was first documented in 2010 (PMID: 20541780). Based on a literature review very few articles have been published on Gallicaside J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203022D          

 40 41  0  0  1  0            999 V2000
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 39 40  1  0  0  0  0
  7 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072203022D          

 40 41  0  0  1  0            999 V2000
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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 32 38  1  0  0  0  0
 39 38  1  1  0  0  0
 21 39  1  0  0  0  0
 39 40  1  0  0  0  0
  7 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O11/c1-3-4-5-12-15-21-16-13-10-8-6-7-9-11-14-17-24(33)39-28-27(40-25(34)18-23(31)32)26(35)22(19-36-20(2)30)38-29(28)37-21/h21-22,26-29,35H,3-19H2,1-2H3,(H,31,32)/t21-,22-,26-,27+,28-,29-/m1/s1

> <INCHI_KEY>
SYNHBEBSRWLJAG-BTLXJWPCSA-N

> <FORMULA>
C29H48O11

> <MOLECULAR_WEIGHT>
572.692

> <EXACT_MASS>
572.319662366

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.21567420493648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3R,4S,4aR,17R,18aR)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydro-2H-pyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
5.427116326333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.020600525419514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.452029630264069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6646086110903404

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
141.52329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3R,4S,4aR,17R,18aR)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid

> <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      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003 -13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+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   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39                                                       
CONECT   39   38   21   40                                                  
CONECT   40   39    7                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₁₁

Average Mass

572.6920 Da

Monoisotopic Mass

572.31966 Da

IUPAC Name

3-{[(2R,3R,4S,4aR,17R,18aR)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydro-2H-pyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid

Traditional Name

3-{[(2R,3R,4S,4aR,17R,18aR)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O1

InChI Identifier

InChI=1S/C29H48O11/c1-3-4-5-12-15-21-16-13-10-8-6-7-9-11-14-17-24(33)39-28-27(40-25(34)18-23(31)32)26(35)22(19-36-20(2)30)38-29(28)37-21/h21-22,26-29,35H,3-19H2,1-2H3,(H,31,32)/t21-,22-,26-,27+,28-,29-/m1/s1

InChI Key

SYNHBEBSRWLJAG-BTLXJWPCSA-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
Silene gallica	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
Macrolide
Tetracarboxylic acid or derivatives
Alkyl glycoside
Monosaccharide
Oxane
1,3-dicarbonyl compound
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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
logP	5.43	ChemAxon
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	141.52 m³·mol⁻¹	ChemAxon
Polarizability	62.22 Å³	ChemAxon
Number of Rings	2	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

101519841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asai T, Fujimoto Y: Cyclic fatty acyl glycosides in the glandular trichome exudate of Silene gallica. Phytochemistry. 2010 Aug;71(11-12):1410-7. doi: 10.1016/j.phytochem.2010.05.008. Epub 2010 Jun 11. [PubMed:20541780 ]
LOTUS database [Link]

Showing NP-Card for 3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid (NP0241058)

MOL for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)

PDB for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)

Structure for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0241058 (3-{[(2r,3r,4s,4ar,17r,18ar)-2-[(acetyloxy)methyl]-17-hexyl-3-hydroxy-6-oxo-hexadecahydropyrano[2,3-b]1,4-dioxacyclohexadecan-4-yl]oxy}-3-oxopropanoic acid)