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Showing NP-Card for (2z)-hept-2-enal (NP0200569)

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Record Information
Version2.0
Created at2022-09-04 19:26:42 UTC
Updated at2022-09-04 19:26:42 UTC
NP-MRD IDNP0200569
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2z)-hept-2-enal
Description(Z)-2-Heptenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms (Z)-2-Heptenal is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (Z)-2-Heptenal is found, on average, in the highest concentration within safflowers (Z)-2-Heptenal has also been detected, but not quantified in, corns. (2z)-hept-2-enal is found in Atractylodes macrocephala. This could make (Z)-2-heptenal a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0200569 ((2z)-hept-2-enal)


  Mrv0541 02241216382D          

  8  7  0  0  0  0            999 V2000
   -0.9282    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
Download

3D MOL for NP0200569 ((2z)-hept-2-enal)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.5394    0.6850    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    0.4622    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -0.8434   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.9433   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -0.9299    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -0.0268    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    1.0458   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    1.9253    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.6459    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    0.6985   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681   -0.1380    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    0.3935    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    1.2756   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -0.8272   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.6765    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -0.2368   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.9621   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   -1.7170    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -0.0571    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    1.2261   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
M  END
Download

3D SDF for NP0200569 ((2z)-hept-2-enal)


  Mrv0541 02241216382D          

  8  7  0  0  0  0            999 V2000
   -0.9282    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5-

> <INCHI_KEY>
NDFKTBCGKNOHPJ-WAYWQWQTSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.370687458675793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-hept-2-enal

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.09467203

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203719992137635

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.8425

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-hept-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0200569 ((2z)-hept-2-enal)

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PDB for NP0200569 ((2z)-hept-2-enal)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.733   5.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.399   5.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.935   5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.268   5.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.602   5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.733   3.465   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.399   2.695   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.936   5.775   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    1    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0200569 ((2z)-hept-2-enal)
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SMILES for NP0200569 ((2z)-hept-2-enal)
CCCC\C=C/C=O
Download
INCHI for NP0200569 ((2z)-hept-2-enal)
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5-
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H12O
Average Mass112.1696 Da
Monoisotopic Mass112.08882 Da
IUPAC Name(2Z)-hept-2-enal
Traditional Name(2Z)-hept-2-enal
CAS Registry NumberNot Available
SMILES
CCCC\C=C/C=O
InChI Identifier
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5-
InChI KeyNDFKTBCGKNOHPJ-WAYWQWQTSA-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
Atractylodes macrocephalaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentMedium-chain aldehydes  
Alternative Parents
Substituents
  • Medium-chain aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.3ALOGPS
logP2.09ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.84 m³·mol⁻¹ChemAxon
Polarizability13.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0061957  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003486  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362616  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]