NP-MRD: Showing NP-Card for (3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one (NP0298212)

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Record Information

Version

2.0

Created at

2022-09-10 09:16:25 UTC

Updated at

2022-09-10 09:16:26 UTC

NP-MRD ID

NP0298212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one

Description

(3S,3aR,4S,9S,11aS)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. (3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one is found in Cichorium endivia. Based on a literature review very few articles have been published on (3S,3aR,4S,9S,11aS)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211162D          

 39 42  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102211162D          

 39 42  0  0  1  0            999 V2000
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    3.9934    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3348    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    1.7850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5521    1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    2.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5042    3.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 21 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
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 17 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@@H](OC1=O)\C=C(C)\[C@@H](O)C\C=C(C)/C[C@@H]2O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O13/c1-11-4-5-14(28)12(2)7-16-18(13(3)23(33)37-16)15(6-11)38-24-21(31)20(30)19(29)17(39-24)8-35-25-22(32)26(34,9-27)10-36-25/h4,7,13-22,24-25,27-32,34H,5-6,8-10H2,1-3H3/b11-4-,12-7+/t13-,14-,15-,16-,17+,18+,19+,20-,21+,22-,24+,25+,26+/m0/s1

> <INCHI_KEY>
NFLQLYZLVYTURD-KIXQGNJMSA-N

> <FORMULA>
C26H40O13

> <MOLECULAR_WEIGHT>
560.593

> <EXACT_MASS>
560.246891348

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.93761331209467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aR,4S,9S,11aS)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_LOGP>
-1.9487956303333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.316320762274898

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.704402590705204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9934791387535364

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
132.31270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,9S,11aS)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.789   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.217   1.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.990  -0.476   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.085   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.545   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.990   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.514   3.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.453   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.120   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.786   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.625   2.318   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.881   1.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.651   3.332   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.897   2.427   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.682   4.476   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.188   4.156   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.621   4.476   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.941   5.983   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.453   6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.121   8.470   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.788   6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   31                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   27   24   32                                                  
CONECT   32   31                                                            
CONECT   33   21   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   19   38                                                  
CONECT   38   37                                                            
CONECT   39   17    2                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₁₃

Average Mass

560.5930 Da

Monoisotopic Mass

560.24689 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@@H](OC1=O)\C=C(C)\[C@@H](O)C\C=C(C)/C[C@@H]2O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H40O13/c1-11-4-5-14(28)12(2)7-16-18(13(3)23(33)37-16)15(6-11)38-24-21(31)20(30)19(29)17(39-24)8-35-25-22(32)26(34,9-27)10-36-25/h4,7,13-22,24-25,27-32,34H,5-6,8-10H2,1-3H3/b11-4-,12-7+/t13-,14-,15-,16-,17+,18+,19+,20-,21+,22-,24+,25+,26+/m0/s1

InChI Key

NFLQLYZLVYTURD-KIXQGNJMSA-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
Cichorium endivia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Terpene glycoside
Germacranolide
Sesquiterpenoid
Germacrane sesquiterpenoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Lactone
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
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	-1.9	ChemAxon
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.31 m³·mol⁻¹	ChemAxon
Polarizability	55.94 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

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

163091795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one (NP0298212)

MOL for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)

3D MOL for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)

3D SDF for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)

3D-SDF for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)

PDB for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)

3D PDB for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)

SMILES for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)

INCHI for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)

Structure for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)

3D Structure for NP0298212 ((3s,3ar,4s,9s,11as)-4-{[(2r,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3h,3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one)