NP-MRD: Showing NP-Card for (2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate (NP0244552)

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Record Information

Version

2.0

Created at

2022-09-07 05:22:23 UTC

Updated at

2022-09-07 05:22:23 UTC

NP-MRD ID

NP0244552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate

Description

Amphiacrolide O belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate is found in Amphiachyris dracunculoides and Gutierrezia texana. Based on a literature review very few articles have been published on Amphiacrolide O.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207222D          

 33 36  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -4.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -5.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -5.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -4.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
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 16 17  1  1  0  0  0
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 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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  6 24  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
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    4.5798    3.7419    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    1.9060    0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4740    2.6978   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.2307   -0.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0584    0.0087   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -3.1691    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -3.0216    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -1.6328    1.6253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0717   -1.7078    2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -1.0456    0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7573   -0.6296   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6266    2.0542    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8215    3.4456    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072207222D          

 33 36  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0244552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@]2([C@@H](CCC=C2C)[C@]1(C)CCC1=CC(=O)OC1)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O8/c1-14-7-10-25(23(30)33-22-21(29)20(28)17(26)13-32-22)15(2)5-4-6-18(25)24(14,3)9-8-16-11-19(27)31-12-16/h5,11,14,17-18,20-22,26,28-29H,4,6-10,12-13H2,1-3H3/t14-,17-,18-,20-,21+,22-,24+,25+/m0/s1

> <INCHI_KEY>
HXIWGPICAFPUEN-YFCRTGJWSA-N

> <FORMULA>
C25H36O8

> <MOLECULAR_WEIGHT>
464.555

> <EXACT_MASS>
464.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.78393807228616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl (1R,2S,4aS,8aS)-1,2,5-trimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalene-4a-carboxylate

> <JCHEM_LOGP>
2.592644062999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23069141352544

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.47153293022706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5266007802758708

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
119.46209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl (1R,2S,4aS,8aS)-1,2,5-trimethyl-1-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate

> <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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.707   2.177   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.037  -7.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.713  -8.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.605  -9.559   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.819 -11.084   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.245  -8.836   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.512  -7.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    2    8   20                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    6   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₈

Average Mass

464.5550 Da

Monoisotopic Mass

464.24102 Da

IUPAC Name

(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl (1R,2S,4aS,8aS)-1,2,5-trimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl (1R,2S,4aS,8aS)-1,2,5-trimethyl-1-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@]2([C@@H](CCC=C2C)[C@]1(C)CCC1=CC(=O)OC1)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C25H36O8/c1-14-7-10-25(23(30)33-22-21(29)20(28)17(26)13-32-22)15(2)5-4-6-18(25)24(14,3)9-8-16-11-19(27)31-12-16/h5,11,14,17-18,20-22,26,28-29H,4,6-10,12-13H2,1-3H3/t14-,17-,18-,20-,21+,22-,24+,25+/m0/s1

InChI Key

HXIWGPICAFPUEN-YFCRTGJWSA-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
Amphiachyris dracunculoides	LOTUS Database	35616633
Gutierrezia texana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
2-furanone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
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	2.59	ChemAxon
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.46 m³·mol⁻¹	ChemAxon
Polarizability	48.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00023501

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

101712444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate (NP0244552)

MOL for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)

3D MOL for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)

3D SDF for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)

3D-SDF for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)

PDB for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)

3D PDB for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)

SMILES for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)

INCHI for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)

Structure for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)

3D Structure for NP0244552 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (1r,2s,4as,8as)-1,2,5-trimethyl-1-[2-(5-oxo-2h-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-4a-carboxylate)