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Showing NP-Card for (e)-2-octenal (NP0235351)

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Record Information
Version1.0
Created at2022-09-06 17:55:37 UTC
Updated at2022-09-06 17:55:37 UTC
NP-MRD IDNP0235351
Secondary Accession NumbersNone
Natural Product Identification
Common Name(e)-2-octenal
Description (e)-2-octenal is found in Anthemis aciphylla, Arctium lappa, Aspalathus linearis, Gossypium hirsutum, Juglans nigra, Pternistria bispina, Tricholoma matsutake, Vitis vinifera and Zingiber officinale. It was first documented in 1977 (PMID: 413278).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0235351 ((e)-2-octenal)

2-Octenal, (E)-, ID: C2548870
  Mrv1652307301920042D          
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
  9  8  0  0  0  0            999 V2000
    3.5972    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
Download

3D MOL for NP0235351 ((e)-2-octenal)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.8737    0.0582    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.4640    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.4424   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.0466    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -0.8369   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -0.2724   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    0.1617   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7213   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    0.8090    0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174   -0.3985   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -0.6499    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    0.9760    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.5065    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    0.3944    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.4810   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.4434    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    1.0998   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.0179    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -1.8679   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.7943   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.2160    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.0882   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    1.0591   -1.2936 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
M  END
Download

3D SDF for NP0235351 ((e)-2-octenal)

2-Octenal, (E)-, ID: C2548870
  Mrv1652307301920042D          
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
  9  8  0  0  0  0            999 V2000
    3.5972    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0235351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

> <INCHI_KEY>
LVBXEMGDVWVTGY-VOTSOKGWSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.199

> <EXACT_MASS>
126.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.850106382186206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.539240695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.4435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-octenal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0235351 ((e)-2-octenal)

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PDB for NP0235351 ((e)-2-octenal)
HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2-Octenal, (E)-, ID: C2548870                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       6.715   0.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.387   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.060   0.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.120   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.655   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.447   0.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.327   0.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.775   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0235351 ((e)-2-octenal)
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SMILES for NP0235351 ((e)-2-octenal)
CCCCC\C=C\C=O
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INCHI for NP0235351 ((e)-2-octenal)
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
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View in JSmol
Synonyms
ValueSource
(2E)-OctenalChEBI
2-trans-OctenalChEBI
Octene-1-oxideChEBI
trans-2-Octen-1-alChEBI
trans-2-OctenalChEBI
trans-Oct-2-enalChEBI
trans-Octen-2-alChEBI
(2E)-Oct-2-enalChEBI
(e)-2-OctenalChEBI
2-Octenal, (e)-isomerMeSH
2-Octenal, (Z)-isomerMeSH
2-OctenalMeSH
Chemical FormulaC8H14O
Average Mass126.1990 Da
Monoisotopic Mass126.10447 Da
IUPAC Name(2E)-oct-2-enal
Traditional Name(E)-2-octenal
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C=O
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
InChI KeyLVBXEMGDVWVTGY-VOTSOKGWSA-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
Anthemis aciphyllaLOTUS Database
Arctium lappaLOTUS Database
Aspalathus linearisLOTUS Database
Gossypium hirsutumLOTUS Database
Juglans nigraLOTUS Database
Pternistria bispinaLOTUS Database
Tricholoma matsutakeLOTUS Database
Vitis viniferaLOTUS Database
Zingiber officinaleLOTUS 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 Descriptors
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
logP2.54ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability15.85 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 IDFDB002956  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283324  
PDB IDNot Available
ChEBI ID61748  
Good Scents IDNot Available
References
General References
  1. Otaki N, Chikazawa M, Nagae R, Shimozu Y, Shibata T, Ito S, Takasaki Y, Fujii J, Uchida K: Identification of a lipid peroxidation product as the source of oxidation-specific epitopes recognized by anti-DNA autoantibodies. J Biol Chem. 2010 Oct 29;285(44):33834-42. doi: 10.1074/jbc.M110.165175. Epub 2010 Aug 24. [PubMed:20736172  ] 
  2. Cleveland TE, Carter-Wientjes CH, De Lucca AJ, Boue SM: Effect of soybean volatile compounds on Aspergillus flavus growth and aflatoxin production. J Food Sci. 2009 Mar;74(2):H83-7. doi: 10.1111/j.1750-3841.2009.01078.x. [PubMed:19323756  ] 
  3. Inamdar AA, Masurekar P, Bennett JW: Neurotoxicity of fungal volatile organic compounds in Drosophila melanogaster. Toxicol Sci. 2010 Oct;117(2):418-26. doi: 10.1093/toxsci/kfq222. Epub 2010 Jul  19. [PubMed:20643751  ] 
  4. Fischer KH, Grosch W: [Co-oxydation of linoleic acid to volatile compounds by lipoxygenase isoenzymes from soya beans (author's transl)]. Z Lebensm Unters Forsch. 1977 Dec 9;165(3):137-9. doi: 10.1007/BF01650744. [PubMed:413278  ] 
  5. LOTUS database [Link]