NP-MRD: Showing NP-Card for 2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid (NP0299786)

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Record Information

Version

2.0

Created at

2022-09-10 11:48:54 UTC

Updated at

2022-09-10 11:48:54 UTC

NP-MRD ID

NP0299786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid

Description

55898-33-4, Also known as lysocellin, belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on 55898-33-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213482D          

 44 46  0  0  1  0            999 V2000
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   -4.6443   -5.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8818   -5.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -4.3051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9769   -4.7901    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
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 18 43  1  0  0  0  0
 13 43  1  6  0  0  0
 11 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  END

     RDKit          3D

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 17 71  1  0
 17 72  1  0
 18 73  1  1
 19 74  1  6
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 21 79  1  0
 24 80  1  1
 25 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  1
 27 85  1  0
 28 86  1  6
 29 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  1
 32 91  1  1
 33 92  1  0
 33 93  1  0
 37 94  1  0
 38 95  1  6
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  6
 42102  1  0
 42103  1  0
 42104  1  0
M  END


  Mrv1652309102213482D          

 44 46  0  0  1  0            999 V2000
   -5.0568   -6.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -5.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -5.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8818   -5.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -4.3051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9769   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -3.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117   -3.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9248   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -2.9776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7597   -2.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -2.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4962   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -1.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7831   -0.5075    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   -1.2375    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
   -2.8579   -0.0000    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 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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  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
    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
    0.7145   -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  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  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
    0.7145    2.0625    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  2  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
   -2.9441   -2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -3.6920    0.0000 O   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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 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
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  6  0  0  0
 18 43  1  0  0  0  0
 13 43  1  6  0  0  0
 11 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299786

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H60O10/c1-11-24(29(38)22(8)28(37)23(9)30-19(5)14-18(4)25(41-30)15-27(36)43-40)31-20(6)16-32(10,42-31)34(39)21(7)17-33(13-3,44-34)26(35)12-2/h18-26,28,30-31,35,37,39-40H,11-17H2,1-10H3/t18-,19+,20+,21-,22+,23?,24+,25+,26+,28-,30+,31?,32+,33-,34-/m1/s1

> <INCHI_KEY>
QYWGMFHIXAJJEG-KAENHNMNSA-N

> <FORMULA>
C34H60O10

> <MOLECULAR_WEIGHT>
628.844

> <EXACT_MASS>
628.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
70.7240849563839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(2S,2'R,3'R,4S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid

> <JCHEM_LOGP>
5.767699728666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.826211112541941

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.647835330727184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037429886962899

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
164.64880000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(2S,2'R,3'R,4S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.439 -12.037   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.669 -10.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.439  -9.370   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.979  -9.370   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.669  -8.036   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.423  -8.941   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.017  -8.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.076  -7.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.915  -5.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.060  -4.848   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.409  -5.558   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.885  -4.093   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.002  -4.932   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.526  -6.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.772  -3.598   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.742  -2.454   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.062  -0.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.496  -4.612   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.639  -6.892   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8   44                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   44                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   43                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   43                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   30   42                                                  
CONECT   42   41                                                            
CONECT   43   18   13                                                       
CONECT   44   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
Lysocellin	MeSH
Lysocellin monosodium salt	MeSH

Chemical Formula

C₃₄H₆₀O₁₀

Average Mass

628.8440 Da

Monoisotopic Mass

628.41865 Da

IUPAC Name

2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(2S,2'R,3'R,4S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H60O10/c1-11-24(29(38)22(8)28(37)23(9)30-19(5)14-18(4)25(41-30)15-27(36)43-40)31-20(6)16-32(10,42-31)34(39)21(7)17-33(13-3,44-34)26(35)12-2/h18-26,28,30-31,35,37,39-40H,11-17H2,1-10H3/t18-,19+,20+,21-,22+,23?,24+,25+,26+,28-,30+,31?,32+,33-,34-/m1/s1

InChI Key

QYWGMFHIXAJJEG-KAENHNMNSA-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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Terpene glycoside
Fatty alcohol
Beta-hydroxy ketone
Oxane
Fatty acyl
Peroxycarboxylic acid or derivatives
Peroxycarboxylic acid
Oxolane
Hemiacetal
Ketone
Secondary alcohol
Hydroperoxide
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Peroxol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	5.77	ChemAxon
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	164.65 m³·mol⁻¹	ChemAxon
Polarizability	70.72 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

C00018028

Chemspider ID

2300841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036964

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid (NP0299786)

MOL for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)

3D MOL for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)

3D SDF for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)

3D-SDF for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)

PDB for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)

3D PDB for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)

SMILES for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)

INCHI for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)

Structure for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)

3D Structure for NP0299786 (2-[(2s,3r,5s,6s)-6-[(3s,4s,6r)-6-[(2s,2'r,3'r,4s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid)