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Showing NP-Card for Acetostearin (NP0338424)

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Record Information
Version2.0
Created at2024-09-11 15:24:07 UTC
Updated at2024-09-11 15:24:08 UTC
NP-MRD IDNP0338424
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetostearin
DescriptionAcetostearin belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. Acetostearin is a weakly acidic compound (based on its pKa). Acetostearin is a bland tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338424 (Acetostearin)


  Mrv0541 02241220562D          

 30 27  0  0  0  0            999 V2000
   -6.7160   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -0.2475    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5034    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2659    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  CHG  2  20  -1  24  -1
M  END
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3D MOL for NP0338424 (Acetostearin)

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3D SDF for NP0338424 (Acetostearin)

  Mrv0541 02241220562D          

 30 27  0  0  0  0            999 V2000
   -6.7160   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -0.2475    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.5034    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2659    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  CHG  2  20  -1  24  -1
M  END
> <DATABASE_ID>
NP0338424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC([O-])=O.OCC(O)CO.CCCCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h2-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4)/p-2

> <INCHI_KEY>
SXDLKWGWFAGDBY-UHFFFAOYSA-L

> <FORMULA>
C23H46O7

> <MOLECULAR_WEIGHT>
434.6071

> <EXACT_MASS>
434.324353826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16408445195933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2,3-triol acetate octadecanoate

> <JCHEM_LOGP>
7.145720107666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
glycerol acetate n-octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338424 (Acetostearin)
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PDB for NP0338424 (Acetostearin)
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  C   UNK     0     -12.537  -0.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.203   0.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.869  -0.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.536   0.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.202  -0.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.868   0.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.535  -0.462   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.201   0.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.867  -0.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.533   0.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.800  -0.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.134   0.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.468  -0.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.801   0.308   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.135  -0.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.469   0.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.802  -0.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.136   0.308   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.136   1.848   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.470  -0.462   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0      17.740   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.970   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.740  -1.334   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.430   0.000   0.000  0.00  0.00           O-1
HETATM   25  C   UNK     0      -1.334  -4.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -4.414   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -5.184   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -6.724   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -5.184   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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   22                                                            
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   54    0
END

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3D PDB for NP0338424 (Acetostearin)
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SMILES for NP0338424 (Acetostearin)
CC([O-])=O.OCC(O)CO.CCCCCCCCCCCCCCCCCC([O-])=O
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INCHI for NP0338424 (Acetostearin)
InChI=1S/C18H36O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h2-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4)/p-2
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SynonymsNot Available
Chemical FormulaC23H46O7
Average Mass434.6071 Da
Monoisotopic Mass434.32435 Da
IUPAC Namepropane-1,2,3-triol acetate octadecanoate
Traditional Nameglycerol acetate n-octadecanoate
CAS Registry NumberNot Available
SMILES
CC([O-])=O.OCC(O)CO.CCCCCCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C18H36O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h2-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4)/p-2
InChI KeySXDLKWGWFAGDBY-UHFFFAOYSA-L
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 sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentSugar alcohols  
Alternative Parents
Substituents
  • Sugar alcohol
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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
logP7.15ChemAxon
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity97.12 m³·mol⁻¹ChemAxon
Polarizability38.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032157  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008888  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18956894  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available