NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate (NP0203685)

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Record Information

Version

2.0

Created at

2022-09-04 23:12:17 UTC

Updated at

2022-09-04 23:12:17 UTC

NP-MRD ID

NP0203685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

Description

[(2R,3R,4S,5R,6S)-6-{[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6S)-6-{[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201122D          

 41 44  0  0  1  0            999 V2000
    1.6592    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4946    1.5576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6696    1.5576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2151    0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3057    2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3388    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.0069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5388    4.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1831    4.8585    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
  5  4  1  6  0  0  0
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 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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  5 16  1  0  0  0  0
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 16 18  1  1  0  0  0
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 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052201122D          

 41 44  0  0  1  0            999 V2000
    1.6592    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7027    4.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    4.9033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7717    5.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    4.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    5.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    5.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6768    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325    5.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    7.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    5.3550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0604    5.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    6.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    7.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    4.5723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5388    4.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    5.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    5.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    4.8585    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 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
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0203685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H]2CC[C@@](C)(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O12/c1-13-8-9-20-22(13)23-19(14(2)27(34)40-23)10-11-29(20,7)41-28-26(38-18(6)33)25(37-17(5)32)24(36-16(4)31)21(39-28)12-35-15(3)30/h14,19-26,28H,1,8-12H2,2-7H3/t14-,19-,20+,21+,22-,23-,24+,25-,26+,28-,29+/m0/s1

> <INCHI_KEY>
SEKAUYDMIHSUSV-ACCZLFLBSA-N

> <FORMULA>
C29H40O12

> <MOLECULAR_WEIGHT>
580.627

> <EXACT_MASS>
580.251976728

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.88466596214032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
1.959705094666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.083464321757504

> <JCHEM_POLAR_SURFACE_AREA>
149.96

> <JCHEM_REFRACTIVITY>
137.0919

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

> <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       3.097   0.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.638   1.622   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.123   2.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.192   3.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.750   4.111   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.790   2.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.250   2.907   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.402   1.622   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.083   2.032   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.287   1.072   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.152   3.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.437   4.419   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.290   4.111   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.632   5.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.020   6.281   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.407   5.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.044   7.015   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.916   5.922   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.403   7.383   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.912   7.692   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.398   9.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.907   9.462   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.929   8.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.438   8.618   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.460   7.466   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.925  10.079   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.377  10.305   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.863  11.766   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.372  12.075   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.394  10.923   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.859  13.536   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.868   9.996   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.846  11.148   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.333  12.609   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.842  12.918   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.311  13.761   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.381   8.535   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.872   8.226   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.850   9.378   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.337  10.839   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.342   9.069   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    5   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   19   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5R,6S)-6-{[(3S,3as,6R,6ar,9ar,9BS)-3,6-dimethyl-9-methylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₉H₄₀O₁₂

Average Mass

580.6270 Da

Monoisotopic Mass

580.25198 Da

IUPAC Name

[(2R,3R,4S,5R,6S)-6-{[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4S,5R,6S)-6-{[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H]2CC[C@@](C)(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O

InChI Identifier

InChI=1S/C29H40O12/c1-13-8-9-20-22(13)23-19(14(2)27(34)40-23)10-11-29(20,7)41-28-26(38-18(6)33)25(37-17(5)32)24(36-16(4)31)21(39-28)12-35-15(3)30/h14,19-26,28H,1,8-12H2,2-7H3/t14-,19-,20+,21+,22-,23-,24+,25-,26+,28-,29+/m0/s1

InChI Key

SEKAUYDMIHSUSV-ACCZLFLBSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Terpene glycoside
Pentacarboxylic acid or derivatives
Guaiane sesquiterpenoid
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Gamma butyrolactone
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	1.96	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	149.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	137.09 m³·mol⁻¹	ChemAxon
Polarizability	59.88 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

162920190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate (NP0203685)

MOL for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D MOL for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D SDF for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D-SDF for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

PDB for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D PDB for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

SMILES for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

INCHI for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

Structure for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D Structure for NP0203685 ([(2r,3r,4s,5r,6s)-6-{[(3s,3as,6r,6ar,9ar,9bs)-3,6-dimethyl-9-methylidene-2-oxo-octahydro-3h-azuleno[4,5-b]furan-6-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)