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Showing NP-Card for Sorbitan palmitate (NP0338229)

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Record Information
Version2.0
Created at2024-09-11 14:28:56 UTC
Updated at2024-09-11 14:28:56 UTC
NP-MRD IDNP0338229
Secondary Accession NumbersNone
Natural Product Identification
Common NameSorbitan palmitate
DescriptionSorbitan palmitate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Sorbitan palmitate was first documented in 2006 (PMID: 16280224). Based on a literature review very few articles have been published on Sorbitan palmitate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338229 (Sorbitan palmitate)


  Mrv2104 05262317012D          

 28 28  0  0  0  0            999 V2000
   -2.7661   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   12.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5625   12.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350   12.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   13.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   11.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340   13.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   13.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8133    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
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
Download

3D MOL for NP0338229 (Sorbitan palmitate)

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3D SDF for NP0338229 (Sorbitan palmitate)

  Mrv2104 05262317012D          

 28 28  0  0  0  0            999 V2000
   -2.7661   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   12.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5625   12.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350   12.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   13.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   11.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340   13.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   13.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8133    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
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338229

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

> <INCHI_KEY>
IYFATESGLOUGBX-UHFFFAOYNA-N

> <FORMULA>
C22H42O6

> <MOLECULAR_WEIGHT>
402.572

> <EXACT_MASS>
402.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.61901515325782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
4.352738626

> <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>
108.48489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338229 (Sorbitan palmitate)
Download
PDB for NP0338229 (Sorbitan palmitate)
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      -5.163  24.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.830  23.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.496  24.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.162  23.583   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.171  24.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.505  23.583   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.839  24.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.172  23.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.506  24.353   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.840  23.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.173  24.353   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.507  23.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.841  24.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.174  23.583   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.508  24.353   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.844  21.731   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.509  23.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.614  23.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.843  24.353   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.842  23.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.583  24.209   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.176  23.583   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.145  23.226   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.843  25.893   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.842  22.043   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.903  25.716   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.175  24.353   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      20.338  22.051   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   20                                                       
CONECT   16   18   28                                                       
CONECT   17   19   27                                                       
CONECT   18   16   21   23                                                  
CONECT   19   17   22   24                                                  
CONECT   20   15   25   27                                                  
CONECT   21   18   22   26                                                  
CONECT   22   19   21   28                                                  
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   17   20                                                       
CONECT   28   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

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3D PDB for NP0338229 (Sorbitan palmitate)
Download
SMILES for NP0338229 (Sorbitan palmitate)
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
Download
INCHI for NP0338229 (Sorbitan palmitate)
InChI=1/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3
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View in JSmol
Synonyms
ValueSource
Sorbitan palmitic acidGenerator
Chemical FormulaC22H42O6
Average Mass402.5720 Da
Monoisotopic Mass402.29814 Da
IUPAC Name2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl hexadecanoate
Traditional Name2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChI Identifier
InChI=1/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3
InChI KeyIYFATESGLOUGBX-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
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
logP4.35ChemAxon
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 Count18ChemAxon
Refractivity108.48 m³·mol⁻¹ChemAxon
Polarizability48.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 LinkSorbitan monopalmitate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Vu Dang H, Gray AI, Watson D, Bates CD, Scholes P, Eccleston GM: Composition analysis of two batches of polysorbate 60 using MS and NMR techniques. J Pharm Biomed Anal. 2006 Mar 18;40(5):1155-65. doi: 10.1016/j.jpba.2005.10.007.  Epub 2005 Nov 8. [PubMed:16280224  ]