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Showing NP-Card for Sodium stearyl fumarate (NP0338579)

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Record Information
Version2.0
Created at2024-09-11 16:10:18 UTC
Updated at2024-09-11 16:10:19 UTC
NP-MRD IDNP0338579
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium stearyl fumarate
DescriptionSodium stearyl fumarate, also known as pruv, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Sodium stearyl fumarate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338579 (Sodium stearyl fumarate)


  Mrv0541 02241221382D          

 27 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.7180   -2.0784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0062   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4351   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1496    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8640   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5785    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2930   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0075    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7219   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338579 (Sodium stearyl fumarate)

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3D SDF for NP0338579 (Sodium stearyl fumarate)

  Mrv0541 02241221382D          

 27 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.7180   -2.0784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0062   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4351   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1496    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8640   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5785    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2930   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0075    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7219   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CCCCCCCCCCCCCCCCCCOC(=O)\C=C\C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/q;+1/p-1/b19-18+;

> <INCHI_KEY>
STFSJTPVIIDAQX-LTRPLHCISA-M

> <FORMULA>
C22H39NaO4

> <MOLECULAR_WEIGHT>
390.5324

> <EXACT_MASS>
390.274604411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10586322940034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2E)-4-(octadecyloxy)-4-oxobut-2-enoate

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
7.886173382666668

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5486803345261393

> <JCHEM_PKA_STRONGEST_BASIC>
-6.835285634486588

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
118.5008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2E)-4-(octadecyloxy)-4-oxobut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338579 (Sodium stearyl fumarate)
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PDB for NP0338579 (Sodium stearyl fumarate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       5.074  -3.880   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.074  -2.340   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.740  -1.570   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.407  -1.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.407  -0.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.741   0.740   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.741   2.280   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.075  -0.030   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.408   0.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.742  -0.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.076   0.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.409  -0.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.743   0.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.077  -0.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.411   0.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.744  -0.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.078   0.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.412  -0.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.745   0.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.079  -0.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.413   0.740   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.746  -0.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.080   0.740   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.414  -0.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.747   0.740   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.081  -0.030   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   50    0
END

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3D PDB for NP0338579 (Sodium stearyl fumarate)
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SMILES for NP0338579 (Sodium stearyl fumarate)
[Na+].CCCCCCCCCCCCCCCCCCOC(=O)\C=C\C([O-])=O
Download
INCHI for NP0338579 (Sodium stearyl fumarate)
InChI=1S/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/q;+1/p-1/b19-18+;
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Synonyms
ValueSource
PruvKegg
Sodium stearyl fumaric acidGenerator
Chemical FormulaC22H39NaO4
Average Mass390.5324 Da
Monoisotopic Mass390.27460 Da
IUPAC Namesodium (2E)-4-(octadecyloxy)-4-oxobut-2-enoate
Traditional Namesodium (2E)-4-(octadecyloxy)-4-oxobut-2-enoate
CAS Registry NumberNot Available
SMILES
[Na+].CCCCCCCCCCCCCCCCCCOC(=O)\C=C\C([O-])=O
InChI Identifier
InChI=1S/C22H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;/h18-19H,2-17,20H2,1H3,(H,23,24);/q;+1/p-1/b19-18+;
InChI KeySTFSJTPVIIDAQX-LTRPLHCISA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Unsaturated fatty acid
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP8.39ALOGPS
logP7.89ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity118.5 m³·mol⁻¹ChemAxon
Polarizability47.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010281  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435830  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available