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Showing NP-Card for Sorbitan stearate (NP0337915)

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Record Information
Version2.0
Created at2024-09-11 13:01:28 UTC
Updated at2024-09-11 13:01:28 UTC
NP-MRD IDNP0337915
Secondary Accession NumbersNone
Natural Product Identification
Common NameSorbitan stearate
Description Sorbitan stearate was first documented in 2007 (PMID: 17883892). Based on a literature review a small amount of articles have been published on Sorbitan stearate (PMID: 35199120) (PMID: 33326222) (PMID: 27126008) (PMID: 17454055).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337915 (Sorbitan stearate)


  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
Download

3D MOL for NP0337915 (Sorbitan stearate)

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3D SDF for NP0337915 (Sorbitan stearate)

  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

$$$$

Download
3D-SDF for NP0337915 (Sorbitan stearate)
Download
PDB for NP0337915 (Sorbitan stearate)
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

Download
3D PDB for NP0337915 (Sorbitan stearate)
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SMILES for NP0337915 (Sorbitan stearate)
CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
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INCHI for NP0337915 (Sorbitan stearate)
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
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Synonyms
ValueSource
Sorbitan stearic acidGenerator
Chemical FormulaC24H46O6
Average Mass430.6260 Da
Monoisotopic Mass430.32944 Da
IUPAC Name2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate
Traditional Namesorbitan monostearate
CAS Registry NumberNot 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 KeyHVUMOYIDDBPOLL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP5.24ChemAxon
pKa (Strongest Acidic)12.75ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity117.69 m³·mol⁻¹ChemAxon
Polarizability52.93 ųChemAxon
Number of Rings1ChemAxon
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. Lee CK, Zhang S, Venkatesan G, Irsan, Chong SY, Wang JW, Goh WJ, Panczyk T, Tay YZ, Hu J, Ng WK, Wacker MG, Toh WS, Pastorin G: Enhanced skin penetration of berberine from proniosome gel attenuates pain and inflammation in a mouse model of osteoarthritis. Biomater Sci. 2022 Mar 29;10(7):1752-1764. doi: 10.1039/d1bm01733k. [PubMed:35199120  ] 
  2. Baryiames CP, Ma E, Baiz CR: Ions Slow Water Dynamics at Nonionic Surfactant Interfaces. J Phys Chem B. 2020 Dec 31;124(52):11895-11900. doi: 10.1021/acs.jpcb.0c09086.  Epub 2020 Dec 16. [PubMed:33326222  ] 
  3. Suner J, Calpena AC, Clares B, Canadas C, Halbaut L: Development of Clotrimazole Multiple W/O/W Emulsions as Vehicles for Drug Delivery: Effects of Additives on Emulsion Stability. AAPS PharmSciTech. 2017 Feb;18(2):539-550. doi: 10.1208/s12249-016-0529-8. Epub  2016 Apr 28. [PubMed:27126008  ] 
  4. Ita KB, Du Preez J, Lane ME, Hadgraft J, du Plessis J: Dermal delivery of selected hydrophilic drugs from elastic liposomes: effect of phospholipid formulation and surfactants. J Pharm Pharmacol. 2007 Sep;59(9):1215-22. doi: 10.1211/jpp.59.9.0005. [PubMed:17883892  ] 
  5. Vucinic-Milankovic N, Savic S, Vuleta G, Vucinic S: The physicochemical characterization and in vitro/in vivo evaluation of natural surfactants-based emulsions as vehicles for diclofenac diethylamine. Drug Dev Ind Pharm. 2007 Mar;33(3):221-34. doi: 10.1080/03639040601150179. [PubMed:17454055  ]