NP-MRD: Showing NP-Card for Sorbitan palmitate (NP0338229)

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Record Information

Version

2.0

Created at

2024-09-11 14:28:56 UTC

Updated at

2024-09-11 14:28:56 UTC

NP-MRD ID

NP0338229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sorbitan palmitate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₄₂O₆

Average Mass

402.5720 Da

Monoisotopic Mass

402.29814 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

IYFATESGLOUGBX-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	4.35	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	18	ChemAxon
Refractivity	108.48 m³·mol⁻¹	ChemAxon
Polarizability	48.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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 palmitate (NP0338229)

MOL for NP0338229 (Sorbitan palmitate)

3D MOL for NP0338229 (Sorbitan palmitate)

3D SDF for NP0338229 (Sorbitan palmitate)

3D-SDF for NP0338229 (Sorbitan palmitate)

PDB for NP0338229 (Sorbitan palmitate)

3D PDB for NP0338229 (Sorbitan palmitate)

SMILES for NP0338229 (Sorbitan palmitate)

INCHI for NP0338229 (Sorbitan palmitate)

Structure for NP0338229 (Sorbitan palmitate)

3D Structure for NP0338229 (Sorbitan palmitate)