NP-MRD: Showing NP-Card for Sucrose monostearate (NP0338385)

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Record Information

Version

2.0

Created at

2024-09-11 15:11:14 UTC

Updated at

2024-09-11 15:11:14 UTC

NP-MRD ID

NP0338385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sucrose monostearate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262317432D          

 43 43  0  0  0  0            999 V2000
   -6.1445   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1543    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0924    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375    2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    2.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584    1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8104    2.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5133    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2162   -0.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6642   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967   -1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517   -2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0767   -2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5616   -2.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3316   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -1.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7668   -2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1023   -3.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1122   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052   -0.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 21 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
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END


  Mrv2104 05262317432D          

 43 43  0  0  0  0            999 V2000
   -6.1445   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1543    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0924    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375    2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    2.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584    1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8104    2.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5133    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2162   -0.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6642   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967   -1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517   -2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0767   -2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5616   -2.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3316   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1162   -1.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7668   -2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1023   -3.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1122   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052   -0.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 21 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
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)=O.OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C18H36O2.C12H22O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h2-17H2,1H3,(H,19,20);4-11,13-20H,1-3H2

> <INCHI_KEY>
ONAIRGOTKJCYEY-UHFFFAOYNA-N

> <FORMULA>
C30H58O13

> <MOLECULAR_WEIGHT>
626.781

> <EXACT_MASS>
626.387741928

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
30.788804775384165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; octadecanoic acid

> <JCHEM_LOGP>
-4.528834963666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.393795156229878

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841279964942517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
granulated sugar; stearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0     -11.470  -0.462   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.136   0.308   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.136   1.848   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.802  -0.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.469   0.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.135  -0.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.801   0.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.468  -0.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.134   0.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.800  -0.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.533   0.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.867  -0.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.201   0.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.535  -0.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.868   0.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.202  -0.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.536   0.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.869  -0.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.203   0.308   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.537  -0.462   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.955   1.363   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.479   2.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.972   3.148   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.497   4.613   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.509   3.972   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.033   5.437   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.016   3.652   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.046   4.797   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.491   2.188   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.998   1.868   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.461   1.043   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.937  -0.421   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.907  -1.566   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.661  -2.471   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.137  -3.936   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.677  -3.936   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.582  -5.181   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.152  -2.471   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.617  -1.995   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.231  -5.181   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.858  -6.588   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.876  -0.421   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.370  -0.742   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                                                       
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                                                            
CONECT   21   22   31                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   21   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38   42                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   33   39                                                  
CONECT   39   38                                                            
CONECT   40   35   41                                                       
CONECT   41   40                                                            
CONECT   42   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

C₃₀H₅₈O₁₃

Average Mass

626.7810 Da

Monoisotopic Mass

626.38774 Da

IUPAC Name

2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; octadecanoic acid

Traditional Name

granulated sugar; stearic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)=O.OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1/C18H36O2.C12H22O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h2-17H2,1H3,(H,19,20);4-11,13-20H,1-3H2

InChI Key

ONAIRGOTKJCYEY-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-4.5	ChemAxon
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	68.77 m³·mol⁻¹	ChemAxon
Polarizability	30.79 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

Not Available

References

General References

Not Available

Showing NP-Card for Sucrose monostearate (NP0338385)

MOL for NP0338385 (Sucrose monostearate)

3D MOL for NP0338385 (Sucrose monostearate)

3D SDF for NP0338385 (Sucrose monostearate)

3D-SDF for NP0338385 (Sucrose monostearate)

PDB for NP0338385 (Sucrose monostearate)

3D PDB for NP0338385 (Sucrose monostearate)

SMILES for NP0338385 (Sucrose monostearate)

INCHI for NP0338385 (Sucrose monostearate)

Structure for NP0338385 (Sucrose monostearate)

3D Structure for NP0338385 (Sucrose monostearate)