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Showing NP-Card for 4-Formyl-3-(formylmethyl)-4-hexenoic acid (NP0337282)

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Record Information
Version2.0
Created at2024-09-11 10:09:22 UTC
Updated at2024-09-11 10:09:22 UTC
NP-MRD IDNP0337282
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Formyl-3-(formylmethyl)-4-hexenoic acid
Description Based on a literature review very few articles have been published on 4-Formyl-3-(formylmethyl)-4-hexenoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337282 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)


  Mrv2104 05262312412D          

 13 12  0  0  0  0            999 V2000
   -0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
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3D MOL for NP0337282 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

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3D SDF for NP0337282 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)

  Mrv2104 05262312412D          

 13 12  0  0  0  0            999 V2000
   -0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337282

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-

> <INCHI_KEY>
DBMWDRVDXUPGBP-UQCOIBPSNA-N

> <FORMULA>
C9H12O4

> <MOLECULAR_WEIGHT>
184.191

> <EXACT_MASS>
184.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.94691778237369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid

> <JCHEM_LOGP>
-0.02185816666666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.21464143382476

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3126479218407585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4067755217698865

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
47.153600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337282 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)
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PDB for NP0337282 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.334  -6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.287   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -4.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -1.897   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -6.517   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -1.897   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    8    9                                                       
CONECT    6    7   11                                                       
CONECT    7    2    6    8                                                  
CONECT    8    3    5    7                                                  
CONECT    9    5   12   13                                                  
CONECT   10    4                                                            
CONECT   11    6                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0337282 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)
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SMILES for NP0337282 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)
C\C=C(\C=O)C(CC=O)CC(O)=O
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INCHI for NP0337282 (4-Formyl-3-(formylmethyl)-4-hexenoic acid)
InChI=1/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-
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Synonyms
ValueSource
4-Formyl-3-(formylmethyl)-4-hexenoateGenerator
Chemical FormulaC9H12O4
Average Mass184.1910 Da
Monoisotopic Mass184.07356 Da
IUPAC Name(4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid
Traditional Name(4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid
CAS Registry NumberNot Available
SMILES
C\C=C(\C=O)C(CC=O)CC(O)=O
InChI Identifier
InChI=1/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-
InChI KeyDBMWDRVDXUPGBP-UQCOIBPSNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-0.022ChemAxon
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.15 m³·mol⁻¹ChemAxon
Polarizability17.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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