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Showing NP-Card for (2z,4e)-2-methylhexa-2,4-dienoic acid (NP0258729)

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Record Information
Version2.0
Created at2022-09-08 00:19:49 UTC
Updated at2022-09-08 00:19:49 UTC
NP-MRD IDNP0258729
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2z,4e)-2-methylhexa-2,4-dienoic acid
DescriptionAKOS006380503 belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. (2z,4e)-2-methylhexa-2,4-dienoic acid is found in Talaromyces flavus. Based on a literature review very few articles have been published on AKOS006380503.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0258729 ((2z,4e)-2-methylhexa-2,4-dienoic acid)


  Mrv1652309082202192D          

  9  8  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -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
    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
   -0.4125   -0.7145    0.0000 C   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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0258729 ((2z,4e)-2-methylhexa-2,4-dienoic acid)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.2634   -0.7406   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.1963   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.1789   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    0.7416   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    0.4896    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    1.5406   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.7783    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.9452    0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -1.8819    0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -1.7381   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.4103   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.7537    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.1920   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.1754    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    1.7459   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    1.4208   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    2.5500   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686    1.4480    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -2.7223    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  9  1  0
  7  8  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  9 19  1  0
M  END
Download

3D SDF for NP0258729 ((2z,4e)-2-methylhexa-2,4-dienoic acid)


  Mrv1652309082202192D          

  9  8  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -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
    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
   -0.4125   -0.7145    0.0000 C   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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258729

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-3-4-5-6(2)7(8)9/h3-5H,1-2H3,(H,8,9)/b4-3+,6-5-

> <INCHI_KEY>
SEVAVERBPBXACO-ICWBMWKASA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.155

> <EXACT_MASS>
126.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.76142339130692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E)-2-methylhexa-2,4-dienoic acid

> <JCHEM_LOGP>
1.8423484499999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.030200549941329

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
37.640600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-2-methylhexa-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0258729 ((2z,4e)-2-methylhexa-2,4-dienoic acid)

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PDB for NP0258729 ((2z,4e)-2-methylhexa-2,4-dienoic acid)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   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  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0258729 ((2z,4e)-2-methylhexa-2,4-dienoic acid)
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SMILES for NP0258729 ((2z,4e)-2-methylhexa-2,4-dienoic acid)
C\C=C\C=C(\C)C(O)=O
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INCHI for NP0258729 ((2z,4e)-2-methylhexa-2,4-dienoic acid)
InChI=1S/C7H10O2/c1-3-4-5-6(2)7(8)9/h3-5H,1-2H3,(H,8,9)/b4-3+,6-5-
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H10O2
Average Mass126.1550 Da
Monoisotopic Mass126.06808 Da
IUPAC Name(2Z,4E)-2-methylhexa-2,4-dienoic acid
Traditional Name(2Z,4E)-2-methylhexa-2,4-dienoic acid
CAS Registry NumberNot Available
SMILES
C\C=C\C=C(\C)C(O)=O
InChI Identifier
InChI=1S/C7H10O2/c1-3-4-5-6(2)7(8)9/h3-5H,1-2H3,(H,8,9)/b4-3+,6-5-
InChI KeySEVAVERBPBXACO-ICWBMWKASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Talaromyces flavusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Branched fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • 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
logP1.84ChemAxon
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.64 m³·mol⁻¹ChemAxon
Polarizability13.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID18506388  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22792275  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]