NP-MRD: Showing NP-Card for 3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate (NP0224935)

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Record Information

Version

2.0

Created at

2022-09-06 03:30:26 UTC

Updated at

2022-09-06 03:30:26 UTC

NP-MRD ID

NP0224935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate

Description

3-({6-[(Deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. 3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate is found in Fusarium sambucinum. Based on a literature review very few articles have been published on 3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205302D          

 72 75  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    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
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 69 70  1  0  0  0  0
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 14 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

146149  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062205302D          

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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 45  1  4  0  0  0
 47 48  2  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 16 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 58 67  1  0  0  0  0
 67 68  1  0  0  0  0
 56 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 14 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CC=CC(O)CC=CC=CC(=O)OC1C(O)C(OC(CO)C1OC1OC(COC(=O)C=CC=CCCCCC)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C51H74O21/c1-3-5-7-9-11-13-16-20-31(55)21-17-15-19-23-38(59)70-48-45(65)47(39-30(26-52)24-32(56)25-33(39)57)67-35(28-54)46(48)71-51-49(72-50-44(64)42(62)40(60)34(27-53)68-50)43(63)41(61)36(69-51)29-66-37(58)22-18-14-12-10-8-6-4-2/h11-20,22-25,31,34-36,40-57,60-65H,3-10,21,26-29H2,1-2H3

> <INCHI_KEY>
XRQGNAQBXJWDHO-UHFFFAOYSA-N

> <FORMULA>
C51H74O21

> <MOLECULAR_WEIGHT>
1023.132

> <EXACT_MASS>
1022.472259403

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
107.87596609225949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate

> <JCHEM_LOGP>
3.258284975999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.333881675100548

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.79376815784276

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
341.51000000000005

> <JCHEM_REFRACTIVITY>
262.52590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate

> <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                                  
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HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   71                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   56                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   23   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   16   57   69                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   67                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   58   68                                                  
CONECT   68   67                                                            
CONECT   69   56   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   14   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

View in JSmol

Synonyms

Value	Source
3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoic acid	Generator

Chemical Formula

C₅₁H₇₄O₂₁

Average Mass

1023.1320 Da

Monoisotopic Mass

1022.47226 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC=CC=CC(O)CC=CC=CC(=O)OC1C(O)C(OC(CO)C1OC1OC(COC(=O)C=CC=CCCCCC)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1CO

InChI Identifier

InChI=1S/C51H74O21/c1-3-5-7-9-11-13-16-20-31(55)21-17-15-19-23-38(59)70-48-45(65)47(39-30(26-52)24-32(56)25-33(39)57)67-35(28-54)46(48)71-51-49(72-50-44(64)42(62)40(60)34(27-53)68-50)43(63)41(61)36(69-51)29-66-37(58)22-18-14-12-10-8-6-4-2/h11-20,22-25,31,34-36,40-57,60-65H,3-10,21,26-29H2,1-2H3

InChI Key

XRQGNAQBXJWDHO-UHFFFAOYSA-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
Fusarium sambucinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Sophorolipids

Alternative Parents

Substituents

Sophorolipid
Oligosaccharide
Saccharolipid
Phenolic glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Fatty alcohol
Resorcinol
Benzyl alcohol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Oxane
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic alcohol
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	3.26	ChemAxon
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	341.51 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	262.53 m³·mol⁻¹	ChemAxon
Polarizability	107.88 Å³	ChemAxon
Number of Rings	4	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

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

78410827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate (NP0224935)

MOL for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D MOL for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D SDF for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D-SDF for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)

PDB for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D PDB for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)

SMILES for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)

INCHI for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)

Structure for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D Structure for NP0224935 (3-({6-[(deca-2,4-dienoyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl 7-hydroxyhexadeca-2,4,8,10-tetraenoate)