Np mrd loader

Showing NP-Card for Acetolein (NP0333867)

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Record Information
Version2.0
Created at2024-09-09 21:01:31 UTC
Updated at2024-09-09 21:01:31 UTC
NP-MRD IDNP0333867
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetolein
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333867 (Acetolein)


  Mrv2104 05242323332D          

 31 30  0  0  0  0            999 V2000
   -3.3217   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4638   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 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 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 23 31  1  0  0  0  0
 24 31  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
Download

3D MOL for NP0333867 (Acetolein)

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3D SDF for NP0333867 (Acetolein)

  Mrv2104 05242323332D          

 31 30  0  0  0  0            999 V2000
   -3.3217   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  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  2  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 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 23 31  1  0  0  0  0
 24 31  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h11-12,24H,4-10,13-21H2,1-3H3/b12-11+

> <INCHI_KEY>
KXLSJQTXSAYFDL-VAWYXSNFNA-N

> <FORMULA>
C25H44O6

> <MOLECULAR_WEIGHT>
440.621

> <EXACT_MASS>
440.313789137

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.412487974848034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis(acetyloxy)propyl (9E)-octadec-9-enoate

> <JCHEM_LOGP>
6.491506373666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.539658988546958

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
122.72909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(acetyloxy)propyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333867 (Acetolein)
Download
PDB for NP0333867 (Acetolein)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.200  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.808  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.139   0.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.867  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.533  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.199  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.866  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.468  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.802  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.135  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.469  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.474  -4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.139  -0.921   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.474  -5.541   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.806  -1.691   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      23.140  -3.231   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      20.473  -1.691   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    1    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                                                       
CONECT   19   18   25                                                       
CONECT   20   24   29                                                       
CONECT   21   24   30                                                       
CONECT   22    2   26   29                                                  
CONECT   23    3   27   31                                                  
CONECT   24   20   21   31                                                  
CONECT   25   19   28   30                                                  
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   25                                                            
CONECT   29   20   22                                                       
CONECT   30   21   25                                                       
CONECT   31   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

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3D PDB for NP0333867 (Acetolein)
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SMILES for NP0333867 (Acetolein)
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O
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INCHI for NP0333867 (Acetolein)
InChI=1/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h11-12,24H,4-10,13-21H2,1-3H3/b12-11+
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SynonymsNot Available
Chemical FormulaC25H44O6
Average Mass440.6210 Da
Monoisotopic Mass440.31379 Da
IUPAC Name2,3-bis(acetyloxy)propyl (9E)-octadec-9-enoate
Traditional Name2,3-bis(acetyloxy)propyl (9E)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O
InChI Identifier
InChI=1/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h11-12,24H,4-10,13-21H2,1-3H3/b12-11+
InChI KeyKXLSJQTXSAYFDL-VAWYXSNFNA-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 triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP6.49ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity122.73 m³·mol⁻¹ChemAxon
Polarizability53.41 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available