Np mrd loader

Showing NP-Card for (5Z,8Z)-1,5,8-Heptadecatriene (NP0336076)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 04:37:54 UTC
Updated at2024-09-11 04:37:55 UTC
NP-MRD IDNP0336076
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5Z,8Z)-1,5,8-Heptadecatriene
Description(5Z,8Z)-1,5,8-Heptadecatriene belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds (5Z,8Z)-1,5,8-Heptadecatriene is possibly neutral. Outside of the human body, (5Z,8Z)-1,5,8-Heptadecatriene has been detected, but not quantified in, tea. This could make (5Z,8Z)-1,5,8-heptadecatriene a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336076 ((5Z,8Z)-1,5,8-Heptadecatriene)


  Mrv0541 02241210552D          

 17 16  0  0  0  0            999 V2000
   -5.7193   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -0.2059    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
Download

3D MOL for NP0336076 ((5Z,8Z)-1,5,8-Heptadecatriene)

Download
3D SDF for NP0336076 ((5Z,8Z)-1,5,8-Heptadecatriene)

  Mrv0541 02241210552D          

 17 16  0  0  0  0            999 V2000
   -5.7193   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -0.2059    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336076

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,9,11,15,17H,1,4-8,10,12-14,16H2,2H3/b11-9+,17-15+

> <INCHI_KEY>
MYHCPULNJBZGRM-HFPDKQRBSA-N

> <FORMULA>
C17H30

> <MOLECULAR_WEIGHT>
234.4201

> <EXACT_MASS>
234.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76452468817956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8E)-heptadeca-1,5,8-triene

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
6.993561908

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
82.2965

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E)-heptadeca-1,5,8-triene

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336076 ((5Z,8Z)-1,5,8-Heptadecatriene)
Download
PDB for NP0336076 ((5Z,8Z)-1,5,8-Heptadecatriene)
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     -10.676  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.341   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.007  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.672   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.338  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.003   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.669  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.669  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.004   0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.338  -0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.672   0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.007  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.342   0.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.676  -0.384   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    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

Download
3D PDB for NP0336076 ((5Z,8Z)-1,5,8-Heptadecatriene)
Download
SMILES for NP0336076 ((5Z,8Z)-1,5,8-Heptadecatriene)
CCCCCCCC\C=C\C\C=C\CCC=C
Download
INCHI for NP0336076 ((5Z,8Z)-1,5,8-Heptadecatriene)
InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,9,11,15,17H,1,4-8,10,12-14,16H2,2H3/b11-9+,17-15+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC17H30
Average Mass234.4201 Da
Monoisotopic Mass234.23475 Da
IUPAC Name(5E,8E)-heptadeca-1,5,8-triene
Traditional Name(5E,8E)-heptadeca-1,5,8-triene
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C\C\C=C\CCC=C
InChI Identifier
InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,9,11,15,17H,1,4-8,10,12-14,16H2,2H3/b11-9+,17-15+
InChI KeyMYHCPULNJBZGRM-HFPDKQRBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP7.23ALOGPS
logP6.99ChemAxon
logS-6.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity82.3 m³·mol⁻¹ChemAxon
Polarizability32.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041082  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020958  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101631554  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available