NP-MRD: Showing NP-Card for (2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate (NP0198768)

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Record Information

Version

2.0

Created at

2022-09-04 17:16:36 UTC

Updated at

2022-09-04 17:16:36 UTC

NP-MRD ID

NP0198768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate

Description

(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate is found in Laurencia viridis. Based on a literature review very few articles have been published on (2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219162D          

 38 40  0  0  1  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  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
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2308   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  6  0  0  0
  7  5  1  1  0  0  0
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  7 16  1  0  0  0  0
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 20 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 17 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042219162D          

 38 40  0  0  1  0            999 V2000
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    8.5507   -2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4615   -2.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -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  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  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   -0.4125    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  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
  7 16  1  0  0  0  0
 17  2  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198768

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O8/c1-19(9-11-23(33)28(6)17-14-24(38-28)27(4,5)34)22-10-12-25-30(8,37-22)18-15-26(35-25)29(7,36-21(3)32)16-13-20(2)31/h22-26,33-34H,1,9-18H2,2-8H3/t22-,23+,24-,25-,26-,28-,29+,30+/m1/s1

> <INCHI_KEY>
HIXKAKLRFAFFKF-DGVCDDSRSA-N

> <FORMULA>
C30H50O8

> <MOLECULAR_WEIGHT>
538.722

> <EXACT_MASS>
538.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.4110104824485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate

> <JCHEM_LOGP>
3.0862830433333315

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.49089236127168

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.826023671084616

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939741248413473

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
143.45729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.764  -4.326   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.296  -1.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.827  -1.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.148  -3.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.554  -3.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.961  -4.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.181  -2.560   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.928  -5.374   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.814  -4.110   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.564   3.644   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.644   0.976   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.414   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.414  -0.357   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   16                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   11    7                                                       
CONECT   17    2   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   22   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   20   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   17                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(2R,4AS,6R,8ar)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetic acid	Generator

Chemical Formula

C₃₀H₅₀O₈

Average Mass

538.7220 Da

Monoisotopic Mass

538.35057 Da

IUPAC Name

(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate

Traditional Name

(2S)-2-[(2R,4aS,6R,8aR)-6-[(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H50O8/c1-19(9-11-23(33)28(6)17-14-24(38-28)27(4,5)34)22-10-12-25-30(8,37-22)18-15-26(35-25)29(7,36-21(3)32)16-13-20(2)31/h22-26,33-34H,1,9-18H2,2-8H3/t22-,23+,24-,25-,26-,28-,29+,30+/m1/s1

InChI Key

HIXKAKLRFAFFKF-DGVCDDSRSA-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
Laurencia viridis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Oxane
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	3.09	ChemAxon
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	143.46 m³·mol⁻¹	ChemAxon
Polarizability	61.41 Å³	ChemAxon
Number of Rings	3	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

27025719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162918205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate (NP0198768)

MOL for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)

3D MOL for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)

3D SDF for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)

3D-SDF for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)

PDB for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)

3D PDB for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)

SMILES for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)

INCHI for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)

Structure for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)

3D Structure for NP0198768 ((2s)-2-[(2r,4as,6r,8ar)-6-[(5s)-5-hydroxy-5-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-1-en-2-yl]-4a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-5-oxohexan-2-yl acetate)