Np mrd loader

Showing NP-Card for Sucrose monostearate (NP0338385)

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Record Information
Version2.0
Created at2024-09-11 15:11:14 UTC
Updated at2024-09-11 15:11:14 UTC
NP-MRD IDNP0338385
Secondary Accession NumbersNone
Natural Product Identification
Common NameSucrose monostearate
DescriptionSucrose monostearate belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Sucrose monostearate was first documented in 2006 (PMID: 16125183). Based on a literature review a small amount of articles have been published on Sucrose monostearate (PMID: 38763679) (PMID: 30115875) (PMID: 24607517).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338385 (Sucrose monostearate)


  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
Download

3D MOL for NP0338385 (Sucrose monostearate)

Download
3D SDF for NP0338385 (Sucrose monostearate)

  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

$$$$

Download
3D-SDF for NP0338385 (Sucrose monostearate)
Download
PDB for NP0338385 (Sucrose monostearate)
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

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3D PDB for NP0338385 (Sucrose monostearate)
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SMILES for NP0338385 (Sucrose monostearate)
CCCCCCCCCCCCCCCCCC(O)=O.OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
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INCHI for NP0338385 (Sucrose monostearate)
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
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Synonyms
ValueSource
Sucrose monostearic acidGenerator
Chemical FormulaC30H58O13
Average Mass626.7810 Da
Monoisotopic Mass626.38774 Da
IUPAC Name2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; octadecanoic acid
Traditional Namegranulated sugar; stearic acid
CAS Registry NumberNot 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 KeyONAIRGOTKJCYEY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • C-glycosyl compound
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Ketal
    • 

  • Straight chain fatty acid
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.5ChemAxon
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity68.77 m³·mol⁻¹ChemAxon
Polarizability30.79 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Genuario Barroso N, Kiyomi Okuro P, Angelo Parente Ribeiro Cerqueira M, Lopes Cunha R: Unveiling the formation capacity of multicomponent oleogels: Performance of lecithin interacting with monostearate derivatives. Food Res Int. 2024 Jul;187:114430. doi: 10.1016/j.foodres.2024.114430. Epub 2024  Apr 25. [PubMed:38763679  ] 
  2. Hong IK, Ha JH, Han S, Kang H, Park SN: The Effect of Alkyl Chain Number in Sucrose Surfactant on the Physical Properties of Quercetin-Loaded Deformable Nanoliposome and Its Effect on In Vitro Human Skin Penetration. Nanomaterials (Basel). 2018 Aug 16;8(8):622. doi: 10.3390/nano8080622. [PubMed:30115875  ] 
  3. Valdes K, Morilla MJ, Romero E, Chavez J: Physicochemical characterization and cytotoxic studies of nonionic surfactant vesicles using sucrose esters as oral delivery systems. Colloids Surf B Biointerfaces. 2014 May 1;117:1-6. doi:  10.1016/j.colsurfb.2014.01.029. Epub 2014 Feb 15. [PubMed:24607517  ] 
  4. Paul BK, Mitra RK: Percolation phenomenon in mixed reverse micelles: the effect of additives. J Colloid Interface Sci. 2006 Mar 1;295(1):230-42. doi:  10.1016/j.jcis.2005.07.072. Epub 2005 Aug 24. [PubMed:16125183  ]