NP-MRD: Showing NP-Card for 25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one (NP0200159)

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Record Information

Version

2.0

Created at

2022-09-04 18:56:37 UTC

Updated at

2022-09-04 18:56:37 UTC

NP-MRD ID

NP0200159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one

Description

25,27-Dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 25,27-Dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121518202D          

 43 43  0  0  0  0            999 V2000
    8.5737  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5788  -18.9750    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

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 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  0
 23 86  1  0
 24 87  1  0
 24 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 27 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 33 99  1  6
 35100  1  1
 36101  1  0
 36102  1  0
 37103  1  0
 38104  1  1
 39105  1  0
 40106  1  6
 41107  1  0
 42108  1  1
 43109  1  0
M  END


  Mrv0541 04121518202D          

 43 43  0  0  0  0            999 V2000
    8.5737  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -18.9750    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CC(O)CCCCCCCCCCCCCCCCCCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27,29-36,38-41H,2-26H2,1H3

> <INCHI_KEY>
RNTKVHFMPKUBEV-UHFFFAOYSA-N

> <FORMULA>
C34H66O9

> <MOLECULAR_WEIGHT>
618.893

> <EXACT_MASS>
618.470683705

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.9744178504222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.756639205

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194571746317205

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210317328201185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5449123530610045

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
168.83200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      16.004 -32.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338 -33.110   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.338 -34.650   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -33.110   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.005 -34.650   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      21.339 -32.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -33.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -33.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -32.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341 -32.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009 -33.110   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343 -32.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.677 -33.110   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.010 -32.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.344 -33.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678 -32.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.011 -33.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.345 -32.340   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.679 -33.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.012 -32.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.346 -33.110   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      49.346 -34.650   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      50.680 -32.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.013 -33.110   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      53.347 -32.340   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      54.681 -33.110   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      56.015 -32.340   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      57.348 -33.110   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      58.682 -32.340   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      58.682 -30.800   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      57.348 -34.650   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      58.682 -35.420   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      56.015 -35.420   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      56.015 -36.960   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      54.681 -34.650   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      53.347 -35.420   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₆₆O₉

Average Mass

618.8930 Da

Monoisotopic Mass

618.47068 Da

IUPAC Name

25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one

Traditional Name

25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one

CAS Registry Number

Not Available

SMILES

CC(O)CC(O)CCCCCCCCCCCCCCCCCCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27,29-36,38-41H,2-26H2,1H3

InChI Key

RNTKVHFMPKUBEV-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Monosaccharide
Secondary alcohol
Ketone
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
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	5.6	ALOGPS
logP	5.76	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	168.83 m³·mol⁻¹	ChemAxon
Polarizability	76.97 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

74819049

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one (NP0200159)

MOL for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)

3D MOL for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)

3D SDF for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)

3D-SDF for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)

PDB for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)

3D PDB for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)

SMILES for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)

INCHI for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)

Structure for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)

3D Structure for NP0200159 (25,27-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octacosan-3-one)