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Showing NP-Card for 3-Nonanol (NP0047320)

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Record Information
Version2.0
Created at2022-03-17 20:38:13 UTC
Updated at2022-03-17 20:38:13 UTC
NP-MRD IDNP0047320
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Nonanol
Description3-Nonanol 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. Thus, 3-nonanol is considered to be a fatty alcohol lipid molecule. 3-Nonanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3-Nonanol has been detected, but not quantified in, herbs and spices and spearmints. 3-Nonanol is found in Achillea fragrantissima and Thymus zygioides. This could make 3-nonanol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047320 (3-Nonanol)


  Mrv0541 05061306062D          

 10  9  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  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 NP0047320 (3-Nonanol)

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3D SDF for NP0047320 (3-Nonanol)

  Mrv0541 05061306062D          

 10  9  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3

> <INCHI_KEY>
GYSCXPVAKHVAAY-UHFFFAOYSA-N

> <FORMULA>
C9H20O

> <MOLECULAR_WEIGHT>
144.2545

> <EXACT_MASS>
144.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.24744651421978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonan-3-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.078125360666667

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25121955477547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767165667412087

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.8807

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nonanol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047320 (3-Nonanol)
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PDB for NP0047320 (3-Nonanol)
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       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.828  -0.357   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    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 NP0047320 (3-Nonanol)
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SMILES for NP0047320 (3-Nonanol)
CCCCCCC(O)CC
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INCHI for NP0047320 (3-Nonanol)
InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
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Synonyms
ValueSource
Ethyl hexyl carbinolHMDB
EthylhexylcarbinolHMDB
HexylethylcarbinolHMDB
Chemical FormulaC9H20O
Average Mass144.2545 Da
Monoisotopic Mass144.15142 Da
IUPAC Namenonan-3-ol
Traditional Name3-nonanol
CAS Registry Number624-51-1
SMILES
CCCCCCC(O)CC
InChI Identifier
InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
InChI KeyGYSCXPVAKHVAAY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Achillea fragrantissimaLOTUS Database
Mentha spicataFooDB
Thymus zygioidesLOTUS Database
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
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP3.44ALOGPS
logP3.08ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)18.25ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.88 m³·mol⁻¹ChemAxon
Polarizability19.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031732  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008399  
KNApSAcK IDNot Available
Chemspider ID11715  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonanol  
METLIN IDNot Available
PubChem Compound12216  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References