NP-MRD: Showing NP-Card for (2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate (NP0226926)

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Record Information

Version

2.0

Created at

2022-09-06 06:07:05 UTC

Updated at

2022-09-06 06:07:05 UTC

NP-MRD ID

NP0226926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate

Description

(2R,3R,4R,5R,6R)-3-(acetyloxy)-6-{[(6Z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on (2R,3R,4R,5R,6R)-3-(acetyloxy)-6-{[(6Z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2R)-2-methylbutanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062208072D          

 38 38  0  0  1  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.1434   -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
    0.7145   -1.2375    0.0000 C   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
    0.7145    0.4125    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    1.6500    0.0000 C   0  0  0  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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    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
    5.7158   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END


  Mrv1652309062208072D          

 38 38  0  0  1  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.1434   -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
    0.7145   -1.2375    0.0000 C   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
    0.7145    0.4125    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    1.6500    0.0000 C   0  0  0  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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    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
    5.7158   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0226926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1[C@@H](O)[C@H](OCCC(=C)CC\C=C(\C)COC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O11/c1-8-18(4)26(32)38-25-23(31)27(37-22(15-35-20(6)29)24(25)36-21(7)30)33-13-12-16(2)10-9-11-17(3)14-34-19(5)28/h11,18,22-25,27,31H,2,8-10,12-15H2,1,3-7H3/b17-11-/t18-,22-,23-,24-,25-,27-/m1/s1

> <INCHI_KEY>
MIWFFKJIIUTZBI-LIBZSAGESA-N

> <FORMULA>
C27H42O11

> <MOLECULAR_WEIGHT>
542.622

> <EXACT_MASS>
542.272712172

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.715512764919346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-3-(acetyloxy)-6-{[(6Z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
2.8053951356666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.338854423465726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9627850751760905

> <JCHEM_POLAR_SURFACE_AREA>
143.89000000000001

> <JCHEM_REFRACTIVITY>
134.86

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-3-(acetyloxy)-6-{[(6Z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2R)-2-methylbutanoate

> <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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -1.540   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       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.338  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337 -10.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   29   16   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5R,6R)-3-(Acetyloxy)-6-{[(6Z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₇H₄₂O₁₁

Average Mass

542.6220 Da

Monoisotopic Mass

542.27271 Da

IUPAC Name

(2R,3R,4R,5R,6R)-3-(acetyloxy)-6-{[(6Z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2R)-2-methylbutanoate

Traditional Name

(2R,3R,4R,5R,6R)-3-(acetyloxy)-6-{[(6Z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@@H](O)[C@H](OCCC(=C)CC\C=C(\C)COC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C27H42O11/c1-8-18(4)26(32)38-25-23(31)27(37-22(15-35-20(6)29)24(25)36-21(7)30)33-13-12-16(2)10-9-11-17(3)14-34-19(5)28/h11,18,22-25,27,31H,2,8-10,12-15H2,1,3-7H3/b17-11-/t18-,22-,23-,24-,25-,27-/m1/s1

InChI Key

MIWFFKJIIUTZBI-LIBZSAGESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Tetracarboxylic acid or derivatives
Alkyl glycoside
Fatty alcohol ester
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Oxane
Monosaccharide
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.81	ChemAxon
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	143.89 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	134.86 m³·mol⁻¹	ChemAxon
Polarizability	58.72 Å³	ChemAxon
Number of Rings	1	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

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

163064271

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,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate (NP0226926)

MOL for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)

3D MOL for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)

3D SDF for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)

3D-SDF for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)

PDB for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)

3D PDB for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)

SMILES for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)

INCHI for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)

Structure for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)

3D Structure for NP0226926 ((2r,3r,4r,5r,6r)-3-(acetyloxy)-6-{[(6z)-8-(acetyloxy)-7-methyl-3-methylideneoct-6-en-1-yl]oxy}-2-[(acetyloxy)methyl]-5-hydroxyoxan-4-yl (2r)-2-methylbutanoate)