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Showing NP-Card for Ethyl aconitate (NP0338375)

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Record Information
Version2.0
Created at2024-09-11 15:08:12 UTC
Updated at2024-09-11 15:08:13 UTC
NP-MRD IDNP0338375
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl aconitate
DescriptionEthyl aconitate, also known as fema 2417, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Ethyl aconitate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl aconitate is a sweet, fruity, and wine tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338375 (Ethyl aconitate)


  Mrv0541 05061311432D          

 14 13  0  0  0  0            999 V2000
   -3.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for NP0338375 (Ethyl aconitate)

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3D SDF for NP0338375 (Ethyl aconitate)

  Mrv0541 05061311432D          

 14 13  0  0  0  0            999 V2000
   -3.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)\C=C(\CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4-

> <INCHI_KEY>
ANIDMCPGEUWERH-PLNGDYQASA-N

> <FORMULA>
C8H10O6

> <MOLECULAR_WEIGHT>
202.1614

> <EXACT_MASS>
202.047738052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.03149981042333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.21499840200000003

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.018246484473987

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.716909980777201

> <JCHEM_PKA_STRONGEST_BASIC>
-6.84931821562953

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
44.748200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338375 (Ethyl aconitate)
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PDB for NP0338375 (Ethyl aconitate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.462   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.128   0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.795   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.461   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.461   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.874   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.207   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.540   3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.127   3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0338375 (Ethyl aconitate)
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SMILES for NP0338375 (Ethyl aconitate)
CCOC(=O)\C=C(\CC(O)=O)C(O)=O
Download
INCHI for NP0338375 (Ethyl aconitate)
InChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4-
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View in JSmol
Synonyms
ValueSource
Ethyl aconitic acidGenerator
Ethyl aconitate (mixed esters)HMDB
FEMA 2417HMDB
(2Z)-2-(2-Ethoxy-2-oxoethylidene)butanedioateGenerator
Chemical FormulaC8H10O6
Average Mass202.1614 Da
Monoisotopic Mass202.04774 Da
IUPAC Name(2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid
Traditional Name(2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid
CAS Registry NumberNot Available
SMILES
CCOC(=O)\C=C(\CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4-
InChI KeyANIDMCPGEUWERH-PLNGDYQASA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTricarboxylic acids and derivatives  
Direct ParentTricarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • 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
logP0.32ALOGPS
logP0.21ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.75 m³·mol⁻¹ChemAxon
Polarizability18.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040275  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019994  
KNApSAcK IDNot Available
Chemspider ID30777482  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25088425  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available