NP-MRD: Showing NP-Card for Sorbitan stearate (NP0337915)

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Record Information

Version

2.0

Created at

2024-09-11 13:01:28 UTC

Updated at

2024-09-11 13:01:28 UTC

NP-MRD ID

NP0337915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sorbitan stearate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262315332D          

 30 30  0  0  0  0            999 V2000
   -3.0632   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8339   13.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5117   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464   13.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943   14.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669   13.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   15.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   13.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659   15.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   14.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0269   13.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
M  END


  Mrv2104 05262315332D          

 30 30  0  0  0  0            999 V2000
   -3.0632   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8339   13.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5117   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464   13.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943   14.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669   13.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   15.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   13.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659   15.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   14.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0269   13.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3

> <INCHI_KEY>
HVUMOYIDDBPOLL-UHFFFAOYNA-N

> <FORMULA>
C24H46O6

> <MOLECULAR_WEIGHT>
430.626

> <EXACT_MASS>
430.329439201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.92915622801238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate

> <JCHEM_LOGP>
5.241875956000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.472613395945105

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.746293780566992

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5225969661410432

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
117.68689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
sorbitan monostearate

> <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  C   UNK     0      -5.718  26.962   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.384  26.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.051  26.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.717  26.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.383  26.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.950  26.192   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.284  26.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.618  26.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.951  26.962   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.285  26.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.619  26.962   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.953  26.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.286  26.962   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.620  26.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.954  26.962   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.287  26.192   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.621  26.962   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.957  24.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.622  26.192   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.727  25.674   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.956  26.962   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.955  26.192   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.696  26.819   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.289  26.192   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.258  25.835   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.956  28.502   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.955  24.652   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.016  28.325   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.288  26.962   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      22.450  24.661   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   22                                                       
CONECT   18   20   30                                                       
CONECT   19   21   29                                                       
CONECT   20   18   23   25                                                  
CONECT   21   19   24   26                                                  
CONECT   22   17   27   29                                                  
CONECT   23   20   24   28                                                  
CONECT   24   21   23   30                                                  
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   19   22                                                       
CONECT   30   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₆O₆

Average Mass

430.6260 Da

Monoisotopic Mass

430.32944 Da

IUPAC Name

2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate

Traditional Name

sorbitan monostearate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

InChI Identifier

InChI=1/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3

InChI Key

HVUMOYIDDBPOLL-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	5.24	ChemAxon
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	117.69 m³·mol⁻¹	ChemAxon
Polarizability	52.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Sorbitan stearate (NP0337915)

MOL for NP0337915 (Sorbitan stearate)

3D MOL for NP0337915 (Sorbitan stearate)

3D SDF for NP0337915 (Sorbitan stearate)

3D-SDF for NP0337915 (Sorbitan stearate)

PDB for NP0337915 (Sorbitan stearate)

3D PDB for NP0337915 (Sorbitan stearate)

SMILES for NP0337915 (Sorbitan stearate)

INCHI for NP0337915 (Sorbitan stearate)

Structure for NP0337915 (Sorbitan stearate)

3D Structure for NP0337915 (Sorbitan stearate)