NP-MRD: Showing NP-Card for 2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate (NP0291616)

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Record Information

Version

2.0

Created at

2022-09-09 22:46:38 UTC

Updated at

2022-09-09 22:46:38 UTC

NP-MRD ID

NP0291616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate

Description

2-{[6-(Docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 2-{[6-(Docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508062D          

 53 55  0  0  0  0            999 V2000
  -10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.9125    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
   10.0026  -18.1500    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  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.9125    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  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.9125    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 24 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
  -13.1475    1.4577    3.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0695    1.7015    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5242    0.4528    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8741   -0.6709   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8265   -2.1605   -2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8810   -1.0978   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657   -1.3260   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2904   -1.3203   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6639   -0.0141   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031    1.1928   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438    1.3240   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.4138   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    0.7602   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    2.1230   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    2.5430   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    2.6882    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    1.7038    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.5232    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.4232    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -1.5460    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -1.2886    0.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5711   -1.6485    1.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6235   -0.4859   -2.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241508062D          

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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 36 37  1  0  0  0  0
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 29 48  1  0  0  0  0
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 27 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 24 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCOC1OCC(OC2OCC(OC3OCC(O)C(O)C3O)C(OC(C)=O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47-37-34(45)32(43)29(25-49-37)52-39-35(46)36(51-27(2)40)30(26-50-39)53-38-33(44)31(42)28(41)24-48-38/h28-39,41-46H,3-26H2,1-2H3

> <INCHI_KEY>
IXDAJTSZNPIIOX-UHFFFAOYSA-N

> <FORMULA>
C39H72O14

> <MOLECULAR_WEIGHT>
764.991

> <EXACT_MASS>
764.492206998

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
90.19084101902581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.8271812153333356

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.27328372772357

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.809952670427963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806595472604

> <JCHEM_POLAR_SURFACE_AREA>
203.06

> <JCHEM_REFRACTIVITY>
193.45680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -20.005 -34.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672 -33.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338 -34.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004 -33.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670 -34.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337 -33.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003 -34.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669 -33.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -34.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002 -33.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -34.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -33.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -33.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -33.880   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -33.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -33.880   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -34.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -33.880   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336 -34.650   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669 -33.880   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003 -34.650   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.337 -33.880   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -32.340   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670 -31.570   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.004 -32.340   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.338 -31.570   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -33.880   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.005 -34.650   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.339 -33.880   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.339 -32.340   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      22.673 -31.570   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.340 -31.570   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      24.006 -33.880   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      25.340 -34.650   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      22.673 -34.650   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.673 -36.190   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.338 -34.650   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.338 -36.190   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.672 -36.960   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.005 -36.190   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.672 -38.500   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.004 -33.880   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.670 -34.650   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.003 -31.570   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.003 -30.030   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.669 -32.340   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.336 -31.570   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                                                       
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   52                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   48                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34   42                                                  
CONECT   42   41                                                            
CONECT   43   32   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   29   49                                                  
CONECT   49   48                                                            
CONECT   50   27   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   24   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetic acid	Generator

Chemical Formula

C₃₉H₇₂O₁₄

Average Mass

764.9910 Da

Monoisotopic Mass

764.49221 Da

IUPAC Name

2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate

Traditional Name

2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC1OCC(OC2OCC(OC3OCC(O)C(O)C3O)C(OC(C)=O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C39H72O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-47-37-34(45)32(43)29(25-49-37)52-39-35(46)36(51-27(2)40)30(26-50-39)53-38-33(44)31(42)28(41)24-48-38/h28-39,41-46H,3-26H2,1-2H3

InChI Key

IXDAJTSZNPIIOX-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	4.95	ALOGPS
logP	5.83	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.06 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	193.46 m³·mol⁻¹	ChemAxon
Polarizability	90.19 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate (NP0291616)

MOL for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)

3D MOL for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)

3D SDF for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)

3D-SDF for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)

PDB for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)

3D PDB for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)

SMILES for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)

INCHI for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)

Structure for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)

3D Structure for NP0291616 (2-{[6-(docosyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl acetate)