Np mrd loader

Showing NP-Card for Syoyualdehyde (NP0335964)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 04:05:13 UTC
Updated at2024-09-11 04:05:14 UTC
NP-MRD IDNP0335964
Secondary Accession NumbersNone
Natural Product Identification
Common NameSyoyualdehyde
DescriptionSyoyualdehyde belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. Syoyualdehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Syoyualdehyde has been detected, but not quantified in, pulses. This could make syoyualdehyde a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335964 (Syoyualdehyde)


  Mrv0541 05061307122D          

  8  7  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
Download

3D MOL for NP0335964 (Syoyualdehyde)

Download
3D SDF for NP0335964 (Syoyualdehyde)

  Mrv0541 05061307122D          

  8  7  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335964

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3-

> <INCHI_KEY>
PEBMIJGMJUFNQE-HYXAFXHYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.522268320798391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-methyl-4-oxopent-2-enal

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.5256454283333332

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.481392180353527

> <JCHEM_PKA_STRONGEST_BASIC>
-5.893620726064244

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
31.5898

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-methyl-4-oxopent-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335964 (Syoyualdehyde)
Download
PDB for NP0335964 (Syoyualdehyde)
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      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    1    3    6                                                  
CONECT    6    2    5    8                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

Download
3D PDB for NP0335964 (Syoyualdehyde)
Download
SMILES for NP0335964 (Syoyualdehyde)
CC(=O)C(\C)=C/C=O
Download
INCHI for NP0335964 (Syoyualdehyde)
InChI=1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC6H8O2
Average Mass112.1265 Da
Monoisotopic Mass112.05243 Da
IUPAC Name(2Z)-3-methyl-4-oxopent-2-enal
Traditional Name(2Z)-3-methyl-4-oxopent-2-enal
CAS Registry NumberNot Available
SMILES
CC(=O)C(\C)=C/C=O
InChI Identifier
InChI=1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3-
InChI KeyPEBMIJGMJUFNQE-HYXAFXHYSA-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 alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-branched alpha,beta-unsaturated ketones  
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Enone
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • 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
logP1.03ALOGPS
logP0.53ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)19.48ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.59 m³·mol⁻¹ChemAxon
Polarizability11.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033569  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011639  
KNApSAcK IDNot Available
Chemspider ID10576714  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12281547  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available