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Showing NP-Card for Finavarrene (NP0050233)

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Record Information
Version2.0
Created at2022-04-27 20:49:12 UTC
Updated at2022-04-27 20:49:12 UTC
NP-MRD IDNP0050233
Secondary Accession NumbersNone
Natural Product Identification
Common NameFinavarrene
Description(3E,5Z,8Z)-1,3,5,8-undecatetraene belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds. Finavarrene is found in Ascophyllum nodosum . Based on a literature review very few articles have been published on (3E,5Z,8Z)-1,3,5,8-undecatetraene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050233 (Finavarrene)


  Mrv1652304272222492D          

 11 10  0  0  0  0            999 V2000
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
    0.0000   -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  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
M  END
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3D MOL for NP0050233 (Finavarrene)

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3D SDF for NP0050233 (Finavarrene)

  Mrv1652304272222492D          

 11 10  0  0  0  0            999 V2000
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
    0.0000   -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  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
M  END
> <DATABASE_ID>
NP0050233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C\C=C/C=C/C=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5-9,11H,1,4,10H2,2H3/b7-5+,8-6-,11-9-

> <INCHI_KEY>
JXRWPVZILDJGFO-PWYDJTSCSA-N

> <FORMULA>
C11H16

> <MOLECULAR_WEIGHT>
148.249

> <EXACT_MASS>
148.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.0876506726617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5Z,8Z)-undeca-1,3,5,8-tetraene

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.964228261333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
55.807100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,8Z)-undeca-1,3,5,8-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0050233 (Finavarrene)
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PDB for NP0050233 (Finavarrene)
HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -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    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

Download
3D PDB for NP0050233 (Finavarrene)
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SMILES for NP0050233 (Finavarrene)
CC\C=C/C\C=C/C=C/C=C
Download
INCHI for NP0050233 (Finavarrene)
InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5-9,11H,1,4,10H2,2H3/b7-5+,8-6-,11-9-
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H16
Average Mass148.2490 Da
Monoisotopic Mass148.12520 Da
IUPAC Name(3E,5Z,8Z)-undeca-1,3,5,8-tetraene
Traditional Name(3E,5Z,8Z)-undeca-1,3,5,8-tetraene
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C=C/C=C
InChI Identifier
InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5-9,11H,1,4,10H2,2H3/b7-5+,8-6-,11-9-
InChI KeyJXRWPVZILDJGFO-PWYDJTSCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ascophyllum nodosumChromalveolata
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAlkatetraenes  
Alternative Parents
Substituents
  • Alkatetraene
    • 

  • 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
logP4.82ALOGPS
logP3.96ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.81 m³·mol⁻¹ChemAxon
Polarizability19.09 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 IDC00000243  
Chemspider ID4509287  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352368  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available