NP-MRD: Showing NP-Card for [(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate (NP0173920)

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Record Information

Version

2.0

Created at

2022-09-03 11:06:55 UTC

Updated at

2022-09-03 11:06:55 UTC

NP-MRD ID

NP0173920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

Description

SUCROSE OCTAACETATE, also known as sucrose octa acetate or octaacetyl sucrose, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. [(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate is found in Planchonella vitiensis. SUCROSE OCTAACETATE is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572004221604162D          

 55 56  0  0  1  0            999 V2000
   -2.5466    2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    5.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    5.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0979    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0540    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
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 43 18  1  0  0  0  0
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 25 53  1  1  0  0  0
 26 54  1  6  0  0  0
 27 55  1  1  0  0  0
M  END

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1572004221604162D          

 55 56  0  0  1  0            999 V2000
   -2.5466    2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    5.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    5.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    5.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.6624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3385    0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4685    0.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7234    1.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1714    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1876    2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    4.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    1.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -1.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    4.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -1.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    4.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    1.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -0.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    4.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    1.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    2.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    4.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    4.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    1.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  1  0  0  0
 21 10  1  1  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 11  1  6  0  0  0
 28 26  1  0  0  0  0
 29 12  2  0  0  0  0
 30 13  2  0  0  0  0
 31 14  2  0  0  0  0
 32 15  2  0  0  0  0
 33 16  2  0  0  0  0
 34 17  2  0  0  0  0
 35 18  2  0  0  0  0
 36 19  2  0  0  0  0
 37  9  1  0  0  0  0
 37 12  1  0  0  0  0
 38 10  1  0  0  0  0
 38 13  1  0  0  0  0
 39 11  1  0  0  0  0
 39 14  1  0  0  0  0
 40 15  1  0  0  0  0
 22 40  1  6  0  0  0
 41 16  1  0  0  0  0
 23 41  1  6  0  0  0
 42 17  1  0  0  0  0
 24 42  1  6  0  0  0
 43 18  1  0  0  0  0
 25 43  1  6  0  0  0
 44 19  1  0  0  0  0
 26 44  1  1  0  0  0
 45 20  1  0  0  0  0
 45 27  1  0  0  0  0
 46 21  1  0  0  0  0
 46 28  1  0  0  0  0
 27 47  1  6  0  0  0
 28 47  1  1  0  0  0
 20 48  1  6  0  0  0
 21 49  1  6  0  0  0
 22 50  1  1  0  0  0
 23 51  1  1  0  0  0
 24 52  1  6  0  0  0
 25 53  1  1  0  0  0
 26 54  1  6  0  0  0
 27 55  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0173920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(COC(C)=O)O[C@@](COC(C)=O)(O[C@@]2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(C)=O)[C@]([H])(OC(C)=O)[C@@]2([H])OC(C)=O)[C@@]([H])(OC(C)=O)[C@]1([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1

> <INCHI_KEY>
ZIJKGAXBCRWEOL-SAXBRCJISA-N

> <FORMULA>
C28H38O19

> <MOLECULAR_WEIGHT>
678.593

> <EXACT_MASS>
678.200729004

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.36474674972618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-0.9998316810000007

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9808503967040854

> <JCHEM_POLAR_SURFACE_AREA>
238.08999999999986

> <JCHEM_REFRACTIVITY>
141.9860999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -4.754   4.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.888  10.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.955   5.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.645  -0.548   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.738  11.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.077  -2.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.411  -0.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.247   6.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.169   0.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.783   6.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.463   3.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.723   3.525   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.567   8.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.116   3.553   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.614  -1.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.738   9.486   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.429  -2.197   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.887   1.053   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.783   5.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.662   1.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.318   6.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.632   0.092   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.072   7.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.875   0.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.350   1.877   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.826   6.271   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.320   3.021   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.302   4.806   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.217   3.846   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.712   7.698   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.523   2.927   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.090  -3.157   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.405   8.716   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.460  -3.341   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.394   1.373   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.463   4.210   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.199   2.061   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.103   8.253   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.870   2.648   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.108  -1.373   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.072   8.716   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.905  -0.732   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.857   2.197   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.362   6.747   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.186   2.701   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.842   4.806   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.796   4.486   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0      -2.138  -0.228   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.559   7.792   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.399  -1.052   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.700   7.875   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.156   1.557   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.381   0.732   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.737   5.182   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.826   3.341   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   17                                                            
CONECT    7   18                                                            
CONECT    8   19                                                            
CONECT    9   20   37                                                       
CONECT   10   21   38                                                       
CONECT   11   28   39                                                       
CONECT   12    1   29   37                                                  
CONECT   13    2   30   38                                                  
CONECT   14    3   31   39                                                  
CONECT   15    4   32   40                                                  
CONECT   16    5   33   41                                                  
CONECT   17    6   34   42                                                  
CONECT   18    7   35   43                                                  
CONECT   19    8   36   44                                                  
CONECT   20    9   22   45   48                                             
CONECT   21   10   23   46   49                                             
CONECT   22   20   24   40   50                                             
CONECT   23   21   26   41   51                                             
CONECT   24   22   25   42   52                                             
CONECT   25   24   27   43   53                                             
CONECT   26   23   28   44   54                                             
CONECT   27   25   45   47   55                                             
CONECT   28   11   26   46   47                                             
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37    9   12                                                       
CONECT   38   10   13                                                       
CONECT   39   11   14                                                       
CONECT   40   15   22                                                       
CONECT   41   16   23                                                       
CONECT   42   17   24                                                       
CONECT   43   18   25                                                       
CONECT   44   19   26                                                       
CONECT   45   20   27                                                       
CONECT   46   21   28                                                       
CONECT   47   27   28                                                       
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Value	Source
SUCROSE octaacetic acid	Generator
Sucrose octa acetate	MeSH
Octaacetyl sucrose	MeSH
Sucrose octaacetate, ((alpha-D)-fructofuranosyl)-isomer	MeSH
Sucrose octaacetate	MeSH
[(2R,3R,4S,5S)-3,4-Bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₈H₃₈O₁₉

Average Mass

678.5930 Da

Monoisotopic Mass

678.20073 Da

IUPAC Name

[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]1(COC(C)=O)O[C@@](COC(C)=O)(O[C@@]2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(C)=O)[C@]([H])(OC(C)=O)[C@@]2([H])OC(C)=O)[C@@]([H])(OC(C)=O)[C@]1([H])OC(C)=O

InChI Identifier

InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1

InChI Key

ZIJKGAXBCRWEOL-SAXBRCJISA-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
Planchonella vitiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
C-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	1.06	ALOGPS
logP	-1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	238.09 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	141.99 m³·mol⁻¹	ChemAxon
Polarizability	63.36 Å³	ChemAxon
Number of Rings	2	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

31340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate (NP0173920)

MOL for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)

3D MOL for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)

3D SDF for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)

3D-SDF for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)

PDB for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)

3D PDB for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)

SMILES for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)

INCHI for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)

Structure for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)

3D Structure for NP0173920 ([(2r,3r,4s,5s)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate)