NP-MRD: Showing NP-Card for Sorbitan tristearate (NP0337331)

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Record Information

Version

2.0

Created at

2024-09-11 10:22:00 UTC

Updated at

2024-09-11 10:22:00 UTC

NP-MRD ID

NP0337331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sorbitan tristearate

Description

Sorbitan tristearate was first documented in 2014 (PMID: 24876640). Based on a literature review a significant number of articles have been published on Sorbitan tristearate (PMID: 38472794) (PMID: 37424346) (PMID: 36395944) (PMID: 34469838) (PMID: 31491774) (PMID: 30599224).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312542D          

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M  END


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M  END
> <DATABASE_ID>
NP0337331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3

> <INCHI_KEY>
IJCWFDPJFXGQBN-UHFFFAOYNA-N

> <FORMULA>
C60H114O8

> <MOLECULAR_WEIGHT>
963.564

> <EXACT_MASS>
962.851370631

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
128.37365513238106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate

> <JCHEM_LOGP>
20.862258420666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.311370151199272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5374066958654375

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
283.2736999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate

> <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      -4.384  29.272   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.289  27.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.145  -0.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.384  27.732   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.956  26.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.680  -1.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.051  26.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.956  25.422   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.535  -0.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.051  25.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.622  24.652   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.071  -0.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.717  24.652   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.622  23.112   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.926   0.321   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.717  23.112   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.288  22.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.462  -0.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.383  22.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.288  20.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.317   0.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.383  20.802   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.955  20.032   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.853   0.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.950  20.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.955  18.492   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.708   1.430   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.950  18.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.621  17.722   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.244   0.954   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.284  17.722   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.621  16.182   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.099   1.984   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.284  16.182   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.287  15.412   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.635   1.509   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.618  15.412   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.287  13.872   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.490   2.539   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.618  13.872   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.954  13.102   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.025   2.063   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.951  13.102   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.954  11.562   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.881   3.094   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.951  11.562   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.620  10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.416   2.618   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.285  10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.620   9.252   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.272   3.648   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.183   2.262   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.619   6.942   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.723   2.262   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.953   6.172   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.285   9.252   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.286   8.482   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.807   3.172   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.198   3.727   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.953   4.632   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.628   1.016   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.951   8.482   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.953   9.252   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.487   1.666   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.619   8.482   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       7.707   3.727   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.286   6.942   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.663   4.203   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   56                                                       
CONECT   50   47   57                                                       
CONECT   51   48   58                                                       
CONECT   52   54   66                                                       
CONECT   53   55   65                                                       
CONECT   54   52   59   61                                                  
CONECT   55   53   60   67                                                  
CONECT   56   49   62   65                                                  
CONECT   57   50   63   67                                                  
CONECT   58   51   64   68                                                  
CONECT   59   54   60   68                                                  
CONECT   60   55   59   66                                                  
CONECT   61   54                                                            
CONECT   62   56                                                            
CONECT   63   57                                                            
CONECT   64   58                                                            
CONECT   65   53   56                                                       
CONECT   66   52   60                                                       
CONECT   67   55   57                                                       
CONECT   68   58   59                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END

View in JSmol

Synonyms

Value	Source
Sorbitan tristearic acid	Generator

Chemical Formula

C₆₀H₁₁₄O₈

Average Mass

963.5640 Da

Monoisotopic Mass

962.85137 Da

IUPAC Name

2-[4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate

Traditional Name

2-[4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3

InChI Key

IJCWFDPJFXGQBN-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	20.86	ChemAxon
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	56	ChemAxon
Refractivity	283.27 m³·mol⁻¹	ChemAxon
Polarizability	128.37 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

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

Sorbitan tristearate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sagiri SS, Poverenov E: Oleogel-Based Nanoemulsions for Beverages: Effect of Self-Assembled Fibrillar Networks on Stability and Release Properties of Emulsions. Foods. 2024 Feb 23;13(5):680. doi: 10.3390/foods13050680. [PubMed:38472794 ]
Suvarna V, Mallya R, Deshmukh K, Sawant B, Khan TA, Omri A: Novel Vesicular Bilosomal Delivery Systems for Dermal/Transdermal Applications. Curr Drug Deliv. 2024;21(7):961-977. doi: 10.2174/1567201820666230707161206. [PubMed:37424346 ]
Qin Z, Kong F: Nanocellulose incorporated oleogel matrix for controlled-release of active ingredients in the lower gastrointestinal tract. Int J Biol Macromol. 2023 Jan 15;225:615-624. doi: 10.1016/j.ijbiomac.2022.11.121. Epub 2022 Nov 14. [PubMed:36395944 ]
Domingues MAF, da Silva TLT, Chiu MC, Ribeiro APB, Goncalves LAG: Tailoring crystallization and physical properties of palm mid-fraction with sorbitan tristearate and sucrose stearate. Food Chem. 2022 Feb 1;369:130943. doi: 10.1016/j.foodchem.2021.130943. Epub 2021 Aug 25. [PubMed:34469838 ]
Bera PK, Kandar AK, Krishnaswamy R, Sood AK: Experimental signatures of a nonequilibrium phase transition near the crossover point of a Langmuir monolayer. J Phys Condens Matter. 2019 Dec 18;31(50):504004. doi: 10.1088/1361-648X/ab4235. [PubMed:31491774 ]
Maretti E, Rustichelli C, Miselli P, Leo E, Truzzi E, Iannuccelli V: Self-assembled organogelators as artificial stratum corneum models: Key-role parameters for skin permeation prediction. Int J Pharm. 2019 Feb 25;557:314-328. doi: 10.1016/j.ijpharm.2018.12.071. Epub 2018 Dec 30. [PubMed:30599224 ]
Cerqueira MA, Fasolin LH, Picone CSF, Pastrana LM, Cunha RL, Vicente AA: Structural and mechanical properties of organogels: Role of oil and gelator molecular structure. Food Res Int. 2017 Jun;96:161-170. doi: 10.1016/j.foodres.2017.03.021. Epub 2017 Mar 12. [PubMed:28528095 ]
Mortensen A, Aguilar F, Crebelli R, Di Domenico A, Dusemund B, Frutos MJ, Galtier P, Gott D, Gundert-Remy U, Leblanc JC, Lindtner O, Moldeus P, Mosesso P, Parent-Massin D, Oskarsson A, Stankovic I, Waalkens-Berendsen I, Woutersen RA, Wright M, Younes M, Boon P, Chrysafidis D, Gurtler R, Tobback P, Altieri A, Rincon AM, Lambre C: Re-evaluation of sorbitan monostearate (E 491), sorbitan tristearate (E 492), sorbitan monolaurate (E 493), sorbitan monooleate (E 494) and sorbitan monopalmitate (E 495) when used as food additives. EFSA J. 2017 May 5;15(5):e04788. doi: 10.2903/j.efsa.2017.4788. eCollection 2017 May. [PubMed:32625491 ]
Sonwai S, Podchong P, Rousseau D: Crystallization kinetics of cocoa butter in the presence of sorbitan esters. Food Chem. 2017 Jan 1;214:497-506. doi: 10.1016/j.foodchem.2016.07.092. Epub 2016 Jul 13. [PubMed:27507503 ]
Guneser O, Zorba M: Effect of emulsifiers on oil separation problem and quality characteristics of Tahin Helva during storage. J Food Sci Technol. 2014 Jun;51(6):1085-93. doi: 10.1007/s13197-011-0594-7. Epub 2011 Dec 10. [PubMed:24876640 ]

Showing NP-Card for Sorbitan tristearate (NP0337331)

MOL for NP0337331 (Sorbitan tristearate)

3D MOL for NP0337331 (Sorbitan tristearate)

3D SDF for NP0337331 (Sorbitan tristearate)

3D-SDF for NP0337331 (Sorbitan tristearate)

PDB for NP0337331 (Sorbitan tristearate)

3D PDB for NP0337331 (Sorbitan tristearate)

SMILES for NP0337331 (Sorbitan tristearate)

INCHI for NP0337331 (Sorbitan tristearate)

Structure for NP0337331 (Sorbitan tristearate)

3D Structure for NP0337331 (Sorbitan tristearate)