NP-MRD: Showing NP-Card for (4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate (NP0224846)

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Record Information

Version

2.0

Created at

2022-09-06 03:23:43 UTC

Updated at

2022-09-06 03:23:43 UTC

NP-MRD ID

NP0224846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

Description

(-)-Baconipyrone C belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. (4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate is found in Siphonaria zelandica. Based on a literature review a small amount of articles have been published on (-)-baconipyrone C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062205232D          

 37 37  0  0  1  0            999 V2000
    6.9431   -4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235   -4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -4.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -3.5087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7792   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -2.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -1.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -2.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0092   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -1.7107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1731   -0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6979   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3866   -1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -2.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3040   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -2.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   -1.1429    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  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  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 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
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 21 30  2  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END


  Mrv1652309062205232D          

 37 37  0  0  1  0            999 V2000
    6.9431   -4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235   -4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -4.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -3.5087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7792   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -2.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -1.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -2.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0092   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -1.7107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1731   -0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6979   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3866   -1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -2.0892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3040   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -2.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   -1.1429    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  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  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 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
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 21 30  2  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224846

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O8/c1-11-21(30)14(4)27(15(5)22(31)12-2)37-29(35)20(10)26(34)17(7)25(33)19(9)28-18(8)24(32)16(6)23(13-3)36-28/h14-15,17,19-20,26-27,34H,11-13H2,1-10H3/t14-,15-,17+,19+,20+,26+/m0/s1

> <INCHI_KEY>
RYEAMXLZTCITDA-ZKRKMPSGSA-N

> <FORMULA>
C29H44O8

> <MOLECULAR_WEIGHT>
520.663

> <EXACT_MASS>
520.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.78199450219216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,6R)-4,6-dimethyl-3,7-dioxononan-5-yl (2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

> <JCHEM_LOGP>
5.602197115000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.349548347532416

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.703672807736535

> <JCHEM_PKA_STRONGEST_BASIC>
-3.115043121607955

> <JCHEM_POLAR_SURFACE_AREA>
124.04000000000002

> <JCHEM_REFRACTIVITY>
142.49

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6R)-4,6-dimethyl-3,7-dioxononan-5-yl (2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      12.960  -9.023   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.431  -9.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.513  -7.963   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.983  -8.139   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.125  -6.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.654  -6.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.207  -5.313   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.677  -5.490   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.759  -4.253   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.371  -2.840   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.229  -4.430   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.617  -5.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.311  -3.193   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.923  -1.780   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.781  -3.370   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.169  -4.783   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.864  -2.133   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.475  -0.720   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.722  -3.723   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.416  -1.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.114  -1.250   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.032  -0.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.562  -0.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.174  -1.603   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.420   1.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.338   2.636   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.110   1.576   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.722   2.990   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.028   0.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.558   0.516   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.819  -3.900   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.901  -2.663   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.348  -3.723   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.266  -4.960   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.960  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.490  -2.133   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32    7   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₈

Average Mass

520.6630 Da

Monoisotopic Mass

520.30362 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H44O8/c1-11-21(30)14(4)27(15(5)22(31)12-2)37-29(35)20(10)26(34)17(7)25(33)19(9)28-18(8)24(32)16(6)23(13-3)36-28/h14-15,17,19-20,26-27,34H,11-13H2,1-10H3/t14-,15-,17+,19+,20+,26+/m0/s1

InChI Key

RYEAMXLZTCITDA-ZKRKMPSGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Siphonaria zelandica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Fatty acid ester
Pyranone
Beta-hydroxy ketone
Fatty acyl
Hydroxy acid
Heteroaromatic compound
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038573

Chemspider ID

10471802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23426138

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate (NP0224846)

MOL for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D MOL for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D SDF for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D-SDF for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

PDB for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D PDB for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

SMILES for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

INCHI for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

Structure for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D Structure for NP0224846 ((4r,6r)-4,6-dimethyl-3,7-dioxononan-5-yl (2r,3r,4s,6s)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)