NP-MRD: Showing NP-Card for Sodium stearoyl 2-lactylate (NP0337148)

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Record Information

Version

2.0

Created at

2024-09-11 09:31:21 UTC

Updated at

2024-09-11 09:31:22 UTC

NP-MRD ID

NP0337148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sodium stearoyl 2-lactylate

Description

Based on a literature review very few articles have been published on Sodium stearoyl 2-lactylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312032D          

 31 29  0  0  0  0            999 V2000
   -8.1876    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    1.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590    2.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    0.2394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.2590    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -3.2101    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
M  CHG  2  28  -1  31   1
M  END


  Mrv2104 05262312032D          

 31 29  0  0  0  0            999 V2000
   -8.1876    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4733    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    1.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590    2.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    0.2394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.2590    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -3.2101    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
M  CHG  2  28  -1  31   1
M  END
> <DATABASE_ID>
NP0337148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1

> <INCHI_KEY>
ODFAPIRLUPAQCQ-UHFFFAOYNA-M

> <FORMULA>
C24H43NaO6

> <MOLECULAR_WEIGHT>
450.592

> <EXACT_MASS>
450.29573338

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.07748142667451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate

> <JCHEM_LOGP>
7.531003321000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.486902378430047

> <JCHEM_PKA_STRONGEST_BASIC>
-6.910680922355764

> <JCHEM_POLAR_SURFACE_AREA>
92.73

> <JCHEM_REFRACTIVITY>
127.81789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
sodium stearoyl lactylate

> <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     -15.284   2.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.950   3.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.617   2.759   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.283   3.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.950   2.759   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.617   3.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.283   2.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.950   3.530   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.616   2.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.283   3.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.950   2.759   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.616   3.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.717   2.759   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.050   3.530   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.383   2.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.717   3.530   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.050   2.759   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.649   3.680   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.249   2.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.852   3.680   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.451   2.759   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.050   3.680   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.650   2.759   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.050   0.447   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.249   0.447   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.852   5.992   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.283   4.393   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.954   0.447   0.000  0.00  0.00           O-1
HETATM   29  C   UNK     0     -17.283   3.915   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.050   5.992   0.000  0.00  0.00           C+0
HETATM   31 Na   UNK     0       7.727  -5.992   0.000  0.00  0.00          Na+1
CONECT    1    2   29                                                       
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   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   27   28                                                  
CONECT   24   17                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   23                                                            
CONECT   28   23                                                            
CONECT   29    1                                                            
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   58    0
END

View in JSmol

Synonyms

Value	Source
Sodium stearoyl 2-lactylic acid	Generator

Chemical Formula

C₂₄H₄₃NaO₆

Average Mass

450.5920 Da

Monoisotopic Mass

450.29573 Da

IUPAC Name

sodium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate

Traditional Name

sodium stearoyl lactylate

CAS Registry Number

Not Available

SMILES

[Na+].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O

InChI Identifier

InChI=1/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1

InChI Key

ODFAPIRLUPAQCQ-UHFFFAOYNA-M

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	7.53	ChemAxon
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.73 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	127.82 m³·mol⁻¹	ChemAxon
Polarizability	52.08 Å³	ChemAxon
Number of Rings	0	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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sodium stearoyl 2-lactylate (NP0337148)

MOL for NP0337148 (Sodium stearoyl 2-lactylate)

3D MOL for NP0337148 (Sodium stearoyl 2-lactylate)

3D SDF for NP0337148 (Sodium stearoyl 2-lactylate)

3D-SDF for NP0337148 (Sodium stearoyl 2-lactylate)

PDB for NP0337148 (Sodium stearoyl 2-lactylate)

3D PDB for NP0337148 (Sodium stearoyl 2-lactylate)

SMILES for NP0337148 (Sodium stearoyl 2-lactylate)

INCHI for NP0337148 (Sodium stearoyl 2-lactylate)

Structure for NP0337148 (Sodium stearoyl 2-lactylate)

3D Structure for NP0337148 (Sodium stearoyl 2-lactylate)