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Showing NP-Card for Erucoylacetone (NP0334962)

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Record Information
Version2.0
Created at2024-09-10 23:15:56 UTC
Updated at2024-09-10 23:15:56 UTC
NP-MRD IDNP0334962
Secondary Accession NumbersNone
Natural Product Identification
Common NameErucoylacetone
DescriptionErucoylacetone belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Erucoylacetone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Erucoylacetone has been detected, but not quantified in, herbs and spices. This could make erucoylacetone a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334962 (Erucoylacetone)


  Mrv0541 02241207542D          

 27 26  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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M  END
Download

3D MOL for NP0334962 (Erucoylacetone)

Download
3D SDF for NP0334962 (Erucoylacetone)

  Mrv0541 02241207542D          

 27 26  0  0  0  0            999 V2000
   -1.4289   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2896    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -0.0006    0.0000 C   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  2  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
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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 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24(2)26/h10-11H,3-9,12-23H2,1-2H3/b11-10-

> <INCHI_KEY>
MDFRVEWZNNVTRI-KHPPLWFESA-N

> <FORMULA>
C25H46O2

> <MOLECULAR_WEIGHT>
378.6315

> <EXACT_MASS>
378.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.671865818786536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16Z)-pentacos-16-ene-2,4-dione

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
9.113552602333332

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.060955857244432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.155739597968944

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
119.25249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16Z)-pentacos-16-ene-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334962 (Erucoylacetone)
Download
PDB for NP0334962 (Erucoylacetone)
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      -2.667  -2.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -1.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001  -2.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.336  -1.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.670  -2.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.004  -1.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.338  -2.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.673  -1.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.007  -2.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.344  -1.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.344   0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.010   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.675   0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.341   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.007   0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.673   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.338   0.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.004   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.331   0.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.665   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.999   0.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.333   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.333   2.313   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.670  -0.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.007   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.007   2.313   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.344  -0.001   0.000  0.00  0.00           C+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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

Download
3D PDB for NP0334962 (Erucoylacetone)
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SMILES for NP0334962 (Erucoylacetone)
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O
Download
INCHI for NP0334962 (Erucoylacetone)
InChI=1S/C25H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24(2)26/h10-11H,3-9,12-23H2,1-2H3/b11-10-
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SynonymsNot Available
Chemical FormulaC25H46O2
Average Mass378.6315 Da
Monoisotopic Mass378.34978 Da
IUPAC Name(16Z)-pentacos-16-ene-2,4-dione
Traditional Name(16Z)-pentacos-16-ene-2,4-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O
InChI Identifier
InChI=1S/C25H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24(2)26/h10-11H,3-9,12-23H2,1-2H3/b11-10-
InChI KeyMDFRVEWZNNVTRI-KHPPLWFESA-N
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 beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentBeta-diketones  
Alternative Parents
Substituents
  • 1,3-diketone
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP8.75ALOGPS
logP9.11ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)8.06ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity119.25 m³·mol⁻¹ChemAxon
Polarizability50.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035951  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014754  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15463583  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available