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Showing NP-Card for (3e)-hepta-1,3-diene (NP0282705)

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Record Information
Version2.0
Created at2022-09-09 09:38:57 UTC
Updated at2022-09-09 09:38:57 UTC
NP-MRD IDNP0282705
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3e)-hepta-1,3-diene
Description1,3-Heptadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. (3e)-hepta-1,3-diene is found in Parthenium hysterophorus. (3e)-hepta-1,3-diene was first documented in 2017 (PMID: 29375811). Based on a literature review very few articles have been published on 1,3-heptadiene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0282705 ((3e)-hepta-1,3-diene)


  Mrv1652309092211382D          

  7  6  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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  1  0  0  0  0
M  END
Download

3D MOL for NP0282705 ((3e)-hepta-1,3-diene)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1785    0.7033    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -0.1298   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -0.2024   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -1.0316   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -1.1397   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.2504    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    1.2134    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    1.3470    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    0.7456    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.7683   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    0.4586    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.6621   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -1.0388   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.1992   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -0.4717    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -0.4970    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.7610    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    1.4739   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    1.6882    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  6 15  1  0
  6 16  1  0
  5 13  1  0
  5 14  1  0
  4 12  1  0
  3 11  1  0
  2 10  1  0
  1  8  1  0
  1  9  1  0
M  END
Download

3D SDF for NP0282705 ((3e)-hepta-1,3-diene)


  Mrv1652309092211382D          

  7  6  0  0  0  0            999 V2000
    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282705

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H,1,4,6H2,2H3/b7-5+

> <INCHI_KEY>
OGQVROWWFUXRST-FNORWQNLSA-N

> <FORMULA>
C7H12

> <MOLECULAR_WEIGHT>
96.173

> <EXACT_MASS>
96.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.762252491355031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hepta-1,3-diene

> <JCHEM_LOGP>
2.9097969146666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.1699

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-hepta-1,3-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0282705 ((3e)-hepta-1,3-diene)

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PDB for NP0282705 ((3e)-hepta-1,3-diene)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -2.667   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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0282705 ((3e)-hepta-1,3-diene)
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SMILES for NP0282705 ((3e)-hepta-1,3-diene)
CCC\C=C\C=C
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INCHI for NP0282705 ((3e)-hepta-1,3-diene)
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H,1,4,6H2,2H3/b7-5+
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H12
Average Mass96.1730 Da
Monoisotopic Mass96.09390 Da
IUPAC Name(3E)-hepta-1,3-diene
Traditional Name(3E)-hepta-1,3-diene
CAS Registry NumberNot Available
SMILES
CCC\C=C\C=C
InChI Identifier
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H,1,4,6H2,2H3/b7-5+
InChI KeyOGQVROWWFUXRST-FNORWQNLSA-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
Parthenium hysterophorusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAlkadienes  
Alternative Parents
Substituents
  • Alkadiene
    • 

  • 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
logP2.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.17 m³·mol⁻¹ChemAxon
Polarizability12.76 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 ID4575509  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5462716  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Karami N, Mirzajani F, Rezadoost H, Karimi A, Fallah F, Ghassempour A, Aliahmadi A: Initial study of three different pathogenic microorganisms by gas chromatography-mass spectrometry. F1000Res. 2017 Aug 10;6:1415. doi: 10.12688/f1000research.12003.3. eCollection  2017. [PubMed:29375811  ] 
  2. LOTUS database [Link]