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Showing NP-Card for 2-Methylbut-2-en-1-al (NP0046833)

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Record Information
Version1.0
Created at2022-03-17 20:30:16 UTC
Updated at2022-03-17 20:30:16 UTC
NP-MRD IDNP0046833
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methylbut-2-en-1-al
Description2-Methylbut-2-en-1-al belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-Methylbut-2-en-1-al is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Methylbut-2-en-1-al is found, on average, in the highest concentration within peppermints. 2-Methylbut-2-en-1-al has also been detected, but not quantified in, apples and garden onions. 2-Methylbut-2-en-1-al is found in Glycyrrhiza glabra. This could make 2-methylbut-2-en-1-al a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046833 (2-Methylbut-2-en-1-al)


  Mrv1652309272007362D          

  6  5  0  0  0  0            999 V2000
10009.022010009.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.737310009.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.450710009.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.307310009.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.592810009.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.022010008.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
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3D MOL for NP0046833 (2-Methylbut-2-en-1-al)

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3D SDF for NP0046833 (2-Methylbut-2-en-1-al)

  Mrv1652309272007362D          

  6  5  0  0  0  0            999 V2000
10009.022010009.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.737310009.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.450710009.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.307310009.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.592810009.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.022010008.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046833

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

> <INCHI_KEY>
ACWQBUSCFPJUPN-HWKANZROSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.466226778099822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methylbut-2-enal

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.1565165243333333

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.030678207334185

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.3966

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-methyl-2-butenal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046833 (2-Methylbut-2-en-1-al)
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PDB for NP0046833 (2-Methylbut-2-en-1-al)
HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8683.5088683.920   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8684.8438684.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8686.1758683.920   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8682.1748684.690   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8680.8408683.920   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8683.5088682.381   0.000  0.00  0.00           C+0
CONECT    1    2    4    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4                                                            
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0046833 (2-Methylbut-2-en-1-al)
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SMILES for NP0046833 (2-Methylbut-2-en-1-al)
C\C=C(/C)C=O
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INCHI for NP0046833 (2-Methylbut-2-en-1-al)
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
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Synonyms
ValueSource
2-Methyl-2-butenalMeSH
2-Methylbut-2-enalMeSH
(e)-2-Methyl-2-butenalMeSH
(2E)-2-Methyl-2-butenalHMDB
(E)-2-Methyl-2-butenalHMDB
(E)-2-Methylbut-2-en-1-alHMDB
2,3-DimethylacroleinHMDB
2-Methyl-2-buten-1-alHMDB
2-MethylcrotonaldehydeHMDB
TiglaldehydeHMDB
Tiglic aldehydeHMDB
alpha,beta-DimethylacroleinHMDB
alpha-MethylcrotonaldehydeHMDB
trans-2-Methyl-2-butenalHMDB
trans-TiglaldehydeHMDB
α,β-DimethylacroleinHMDB
α-MethylcrotonaldehydeHMDB
E-2-Methyl-2-butenalHMDB
Chemical FormulaC5H8O
Average Mass84.1164 Da
Monoisotopic Mass84.05751 Da
IUPAC Name(2E)-2-methylbut-2-enal
Traditional Nametrans-2-methyl-2-butenal
CAS Registry NumberNot Available
SMILES
C\C=C(/C)C=O
InChI Identifier
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
InChI KeyACWQBUSCFPJUPN-HWKANZROSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100.54 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Glycyrrhiza glabraLOTUS Database
Malus pumilaFooDB
Mentha x piperitaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentEnals  
Alternative Parents
Substituents
  • Enal
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Short-chain aldehyde
    • 

  • 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
logP0.93ALOGPS
logP1.16ChemAxon
logS-0.32ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.4 m³·mol⁻¹ChemAxon
Polarizability9.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0175216  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006137  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5321950  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available