NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate (NP0182289)

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Record Information

Version

2.0

Created at

2022-09-03 20:56:39 UTC

Updated at

2022-09-03 20:56:39 UTC

NP-MRD ID

NP0182289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate

Description

Onchitriol II-A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on Onchitriol II-A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222562D          

 42 43  0  0  1  0            999 V2000
    2.1434    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    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
  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
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  8 13  1  0  0  0  0
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  3 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032222562D          

 42 43  0  0  1  0            999 V2000
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    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6657   -3.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
    2.1434   -0.4125    0.0000 C   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
    2.1434    0.4125    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  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
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 22 35  2  0  0  0  0
 35 36  1  0  0  0  0
  5 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  3 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O)[C@H](C)C1=C(C)C(=O)C(C)=C(O1)[C@H](C)\C=C(/C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(C)C(=O)C(C)=C(CC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O8/c1-13-26(36)18(5)32-23(10)30(39)21(8)31(42-32)17(4)15-16(3)28(37)20(7)33(40-25(12)35)24(11)34-22(9)29(38)19(6)27(14-2)41-34/h15,17-18,20,24,26,28,33,36-37H,13-14H2,1-12H3/b16-15+/t17-,18+,20+,24-,26+,28-,33-/m1/s1

> <INCHI_KEY>
WSJMGSMXRLDNGL-MLUOOEQTSA-N

> <FORMULA>
C34H50O8

> <MOLECULAR_WEIGHT>
586.766

> <EXACT_MASS>
586.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.59837453149929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6E,8R)-2-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-5-hydroxy-8-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate

> <JCHEM_LOGP>
5.324937305000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.93756329470613

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.178583230600108

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8744462863892117

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
168.86920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6E,8R)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   3.850   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.709  -6.797   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337 -10.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.004 -10.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   22   36                                                  
CONECT   36   35                                                            
CONECT   37    5   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    3   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₈

Average Mass

586.7660 Da

Monoisotopic Mass

586.35057 Da

IUPAC Name

(2R,3R,4S,5S,6E,8R)-2-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-5-hydroxy-8-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate

Traditional Name

(2R,3R,4S,5S,6E,8R)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC[C@H](O)[C@H](C)C1=C(C)C(=O)C(C)=C(O1)[C@H](C)\C=C(/C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(C)C(=O)C(C)=C(CC)O1

InChI Identifier

InChI=1S/C34H50O8/c1-13-26(36)18(5)32-23(10)30(39)21(8)31(42-32)17(4)15-16(3)28(37)20(7)33(40-25(12)35)24(11)34-22(9)29(38)19(6)27(14-2)41-34/h15,17-18,20,24,26,28,33,36-37H,13-14H2,1-12H3/b16-15+/t17-,18+,20+,24-,26+,28-,33-/m1/s1

InChI Key

WSJMGSMXRLDNGL-MLUOOEQTSA-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 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
Pyranone
Pyran
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.32	ChemAxon
pKa (Strongest Acidic)	14.18	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	168.87 m³·mol⁻¹	ChemAxon
Polarizability	65.6 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

8161370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9985782

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,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate (NP0182289)

MOL for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)

3D MOL for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)

3D SDF for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)

3D-SDF for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)

PDB for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)

3D PDB for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)

SMILES for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)

INCHI for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)

Structure for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)

3D Structure for NP0182289 ((2r,3r,4s,5s,6e,8r)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5-hydroxy-8-{6-[(2s,3s)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate)