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Showing NP-Card for (3e,6e)-octa-1,3,6-triene (NP0205280)

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Record Information
Version2.0
Created at2022-09-05 01:09:04 UTC
Updated at2022-09-05 01:09:04 UTC
NP-MRD IDNP0205280
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3e,6e)-octa-1,3,6-triene
Description1,3,6-Octatriene belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. (3e,6e)-octa-1,3,6-triene is found in Aspergillus candidus. (3e,6e)-octa-1,3,6-triene was first documented in 2008 (PMID: 19161683). Based on a literature review a significant number of articles have been published on 1,3,6-Octatriene (PMID: 33292962) (PMID: 34961277) (PMID: 34566491) (PMID: 33465460) (PMID: 30857682).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0205280 ((3e,6e)-octa-1,3,6-triene)


  Mrv1652309052203092D          

  8  7  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for NP0205280 ((3e,6e)-octa-1,3,6-triene)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -4.1273   -0.1592   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -0.0250    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -0.5853    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.4411    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.0116    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    0.0147    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.1851   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    1.1801   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777    0.2692    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.7002   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    0.5248    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -1.1348   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    0.1196    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -1.6871    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -1.6644   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.6316    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -0.4623   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    0.7281   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    1.5969    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    2.0429   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  7 17  1  0
  6 16  1  0
  5 14  1  0
  5 15  1  0
  4 13  1  0
  3 12  1  0
  2 11  1  0
  1  9  1  0
  1 10  1  0
M  END
Download

3D SDF for NP0205280 ((3e,6e)-octa-1,3,6-triene)


  Mrv1652309052203092D          

  8  7  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C\C=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-7H,1,8H2,2H3/b6-4+,7-5+

> <INCHI_KEY>
PKHBEGZTQNOZLP-YDFGWWAZSA-N

> <FORMULA>
C8H12

> <MOLECULAR_WEIGHT>
108.184

> <EXACT_MASS>
108.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.104594954431095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,6E)-octa-1,3,6-triene

> <JCHEM_LOGP>
2.992443923

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.8875

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6E)-octa-1,3,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0205280 ((3e,6e)-octa-1,3,6-triene)

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PDB for NP0205280 ((3e,6e)-octa-1,3,6-triene)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0205280 ((3e,6e)-octa-1,3,6-triene)
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SMILES for NP0205280 ((3e,6e)-octa-1,3,6-triene)
C\C=C\C\C=C\C=C
Download
INCHI for NP0205280 ((3e,6e)-octa-1,3,6-triene)
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-7H,1,8H2,2H3/b6-4+,7-5+
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H12
Average Mass108.1840 Da
Monoisotopic Mass108.09390 Da
IUPAC Name(3E,6E)-octa-1,3,6-triene
Traditional Name(3E,6E)-octa-1,3,6-triene
CAS Registry NumberNot Available
SMILES
C\C=C\C\C=C\C=C
InChI Identifier
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-7H,1,8H2,2H3/b6-4+,7-5+
InChI KeyPKHBEGZTQNOZLP-YDFGWWAZSA-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
Aspergillus candidusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAlkatrienes  
Alternative Parents
Substituents
  • Alkatriene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • 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
logP2.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.89 m³·mol⁻¹ChemAxon
Polarizability14.1 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 ID4518894  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367382  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Chen X, Chen H, Xiao J, Liu J, Tang N, Zhou A: Variations of volatile flavour compounds in finger citron (Citrus medica L. var. sarcodactylis) pickling process revealed by E-nose, HS-SPME-GC-MS and HS-GC-IMS. Food Res Int. 2020 Dec;138(Pt A):109717. doi: 10.1016/j.foodres.2020.109717. Epub 2020 Sep 24. [PubMed:33292962  ] 
  2. Sukhikh S, Asyakina L, Korobenkov M, Skrypnik L, Pungin A, Ivanova S, Larichev T, Larina V, Krol O, Ulrikh E, Chupakhin E, Babich O: Chemical Composition and Content of Biologically Active Substances Found in Cotinus coggygria, Dactylorhiza maculata, Platanthera chlorantha Growing in Various Territories. Plants (Basel). 2021 Dec 18;10(12):2806. doi: 10.3390/plants10122806. [PubMed:34961277  ] 
  3. Eriotou E, Karabagias IK, Maina S, Koulougliotis D, Kopsahelis N: Geographical origin discrimination of "Ntopia" olive oil cultivar from Ionian islands using volatile compounds analysis and computational statistics. Eur Food Res Technol. 2021;247(12):3083-3098. doi: 10.1007/s00217-021-03863-2.  Epub 2021 Sep 20. [PubMed:34566491  ] 
  4. Api AM, Belmonte F, Belsito D, Biserta S, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Gadhia S, Jones L, Joshi K, Lapczynski A, Lavelle M, Liebler DC, Na M, O'Brien D, Patel A, Penning TM, Ritacco G, Rodriguez-Ropero F, Romine J, Sadekar N, Salvito D, Schultz TW, Sipes IG, Sullivan G, Thakkar Y, Tokura Y, Tsang S: RIFM fragrance ingredient safety assessment, 3,7-dimethyl-1,3,6-octatriene, CAS registry number 13877-91-3. Food Chem Toxicol. 2021 Mar;149 Suppl 1:111989. doi: 10.1016/j.fct.2021.111989.  Epub 2021 Jan 16. [PubMed:33465460  ] 
  5. Yang KM, Chiang PY: Effects of smoking process on the aroma characteristics and sensory qualities of dried longan. Food Chem. 2019 Jul 30;287:133-138. doi: 10.1016/j.foodchem.2019.02.017. Epub  2019 Feb 14. [PubMed:30857682  ] 
  6. Yu H, Zhang Y, Wu K, Gao XW, Guo YY: Field-testing of synthetic herbivore-induced plant volatiles as attractants for beneficial insects. Environ Entomol. 2008 Dec;37(6):1410-5. doi: 10.1603/0046-225X-37.6.1410. [PubMed:19161683  ] 
  7. LOTUS database [Link]