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Showing NP-Card for (2xi,4xi)-2,4-Nonadien-1-ol (NP0336075)

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Record Information
Version2.0
Created at2024-09-11 04:37:38 UTC
Updated at2024-09-11 04:37:38 UTC
NP-MRD IDNP0336075
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2xi,4xi)-2,4-Nonadien-1-ol
Description(2Xi,4xi)-2,4-Nonadien-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms (2xi,4xi)-2,4-Nonadien-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (2xi,4xi)-2,4-Nonadien-1-ol has been detected, but not quantified in, fruits. This could make (2XI,4XI)-2,4-nonadien-1-ol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336075 ((2xi,4xi)-2,4-Nonadien-1-ol)


  Mrv0541 05061310252D          

 10  9  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for NP0336075 ((2xi,4xi)-2,4-Nonadien-1-ol)

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3D SDF for NP0336075 ((2xi,4xi)-2,4-Nonadien-1-ol)

  Mrv0541 05061310252D          

 10  9  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C/C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-8,10H,2-4,9H2,1H3/b6-5-,8-7-

> <INCHI_KEY>
NCPWFIVLKCFWSP-ISTTXYCBSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.817125906967142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z)-nona-2,4-dien-1-ol

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.4602294176666666

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.206190974778703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2712120676317946

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.219100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z)-nona-2,4-dien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336075 ((2xi,4xi)-2,4-Nonadien-1-ol)
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PDB for NP0336075 ((2xi,4xi)-2,4-Nonadien-1-ol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+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                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0336075 ((2xi,4xi)-2,4-Nonadien-1-ol)
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SMILES for NP0336075 ((2xi,4xi)-2,4-Nonadien-1-ol)
CCCC\C=C/C=C\CO
Download
INCHI for NP0336075 ((2xi,4xi)-2,4-Nonadien-1-ol)
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-8,10H,2-4,9H2,1H3/b6-5-,8-7-
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H16O
Average Mass140.2227 Da
Monoisotopic Mass140.12012 Da
IUPAC Name(2Z,4Z)-nona-2,4-dien-1-ol
Traditional Name(2Z,4Z)-nona-2,4-dien-1-ol
CAS Registry NumberNot Available
SMILES
CCCC\C=C/C=C\CO
InChI Identifier
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-8,10H,2-4,9H2,1H3/b6-5-,8-7-
InChI KeyNCPWFIVLKCFWSP-ISTTXYCBSA-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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.28ALOGPS
logP2.46ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.22 m³·mol⁻¹ChemAxon
Polarizability17.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038400  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017752  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12385644  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References