Showing NP-Card for Sorbitan laurate (NP0336637)

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Record Information
Version2.0
Created at2024-09-11 07:11:27 UTC
Updated at2024-09-11 07:11:27 UTC
NP-MRD IDNP0336637
Secondary Accession NumbersNone
Natural Product Identification
Common NameSorbitan laurate
DescriptionSorbitan laurate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Sorbitan laurate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336637 (Sorbitan laurate)

  Mrv2104 05262309432D          

 24 24  0  0  0  0            999 V2000
   -2.1719   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383    8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    9.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   10.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    9.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   11.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   10.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    9.0179    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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
Download

3D MOL for NP0336637 (Sorbitan laurate)

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3D SDF for NP0336637 (Sorbitan laurate)
  Mrv2104 05262309432D          

 24 24  0  0  0  0            999 V2000
   -2.1719   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383    8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    9.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   10.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    9.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   11.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   10.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    9.0179    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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336637

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

> <INCHI_KEY>
LWZFANDGMFTDAV-UHFFFAOYNA-N

> <FORMULA>
C18H34O6

> <MOLECULAR_WEIGHT>
346.464

> <EXACT_MASS>
346.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.052783173648585

> <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 dodecanoate

> <JCHEM_LOGP>
2.5744639660000006

> <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>
90.08089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sorbitan monolaurate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336637 (Sorbitan laurate)
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PDB for NP0336637 (Sorbitan laurate)
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      -4.054  19.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.721  18.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.387  19.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.053  18.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.280  19.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.614  18.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.948  19.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.282  18.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.615  19.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.949  18.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.283  19.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.618  16.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.284  18.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.388  17.847   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.617  19.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.616  18.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.358  18.991   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.951  18.365   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.920  18.008   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.617  20.675   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.616  16.825   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.678  20.498   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.950  19.135   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.112  16.833   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   16                                                       
CONECT   12   14   24                                                       
CONECT   13   15   23                                                       
CONECT   14   12   17   19                                                  
CONECT   15   13   18   20                                                  
CONECT   16   11   21   23                                                  
CONECT   17   14   18   22                                                  
CONECT   18   15   17   24                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   13   16                                                       
CONECT   24   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

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3D PDB for NP0336637 (Sorbitan laurate)
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SMILES for NP0336637 (Sorbitan laurate)
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
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INCHI for NP0336637 (Sorbitan laurate)
InChI=1/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3
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View in JSmol
Synonyms
ValueSource
Sorbitan lauric acidGenerator
Chemical FormulaC18H34O6
Average Mass346.4640 Da
Monoisotopic Mass346.23554 Da
IUPAC Name2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl dodecanoate
Traditional Namesorbitan monolaurate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChI Identifier
InChI=1/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3
InChI KeyLWZFANDGMFTDAV-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
logP2.57ChemAxon
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 Count14ChemAxon
Refractivity90.08 m³·mol⁻¹ChemAxon
Polarizability40.05 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 monolaurate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Moniruzzaman M, Tahara Y, Tamura M, Kamiya N, Goto M: Ionic liquid-assisted transdermal delivery of sparingly soluble drugs. Chem Commun (Camb). 2010 Mar 7;46(9):1452-4. doi: 10.1039/b907462g. Epub 2010 Jan  14. [PubMed:20162145  ] 
  2. Lin SY, Krochta JM: Whey protein coating efficiency on surfactant-modified hydrophobic surfaces. J Agric Food Chem. 2005 Jun 15;53(12):5018-23. doi: 10.1021/jf0481305. [PubMed:15941350  ]