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Showing NP-Card for 1-nonen-3-ol (NP0282776)

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Record Information
Version2.0
Created at2022-09-09 09:45:01 UTC
Updated at2022-09-09 09:45:01 UTC
NP-MRD IDNP0282776
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-nonen-3-ol
Description1-Nonen-3-ol, also known as 1-vinylheptanol or non-1-en-3-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. Thus, 1-nonen-3-ol is considered to be a fatty alcohol lipid molecule. 1-Nonen-3-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Nonen-3-ol is an intensely, creamy, and earthy tasting compound. Outside of the human body, 1-Nonen-3-ol has been detected, but not quantified in, green vegetables. 1-nonen-3-ol is found in Origanum vulgare, Petasites japonicus, Thymus longicaulis, Thymus zygioides and Tussilago farfara. This could make 1-nonen-3-ol a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0282776 (1-nonen-3-ol)


  Mrv0541 05061307372D          

 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  2  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
Download

3D MOL for NP0282776 (1-nonen-3-ol)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.4256    0.4043    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.0573   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    0.2956   -0.3889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8203    0.1130   -1.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3774    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.0990    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.1504   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.2858   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.4482    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    0.0323    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    1.0187    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723    0.1776    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.6753   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.4106   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.6225   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.2930    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.4986    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -0.3814    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    1.1997    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -1.1578   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    0.5522   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -0.0128   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.3680   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.2606    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -1.5297    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    0.9630    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    0.2792    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069   -0.7341    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  2  3
 10 26  1  0
 10 27  1  0
 10 28  1  0
  9 24  1  0
  9 25  1  0
  8 22  1  0
  8 23  1  0
  7 20  1  0
  7 21  1  0
  6 18  1  0
  6 19  1  0
  5 16  1  0
  5 17  1  0
  3 14  1  1
  4 15  1  0
  2 13  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0282776 (1-nonen-3-ol)


  Mrv0541 05061307372D          

 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  2  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>
NP0282776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3

> <INCHI_KEY>
DWUPJMHAPOQKGJ-UHFFFAOYSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.35205531061502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
non-1-en-3-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.9300448343333336

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.48764011605739

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7107062132364979

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.7708

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nonen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0282776 (1-nonen-3-ol)

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PDB for NP0282776 (1-nonen-3-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       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 NP0282776 (1-nonen-3-ol)
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SMILES for NP0282776 (1-nonen-3-ol)
CCCCCCC(O)C=C
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INCHI for NP0282776 (1-nonen-3-ol)
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3
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View in JSmol
Synonyms
ValueSource
1-Nonene-3-olHMDB
1-VinylheptanolHMDB
Hexyl vinyl carbinolHMDB
HexylvinylcarbinolHMDB
Non-1-en-3-olHMDB
Nonene-1-ol-3HMDB
Δ1-nonen-3-olGenerator
Chemical FormulaC9H18O
Average Mass142.2386 Da
Monoisotopic Mass142.13577 Da
IUPAC Namenon-1-en-3-ol
Traditional Name1-nonen-3-ol
CAS Registry NumberNot Available
SMILES
CCCCCCC(O)C=C
InChI Identifier
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3
InChI KeyDWUPJMHAPOQKGJ-UHFFFAOYSA-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
Origanum vulgareLOTUS Database
Petasites japonicusLOTUS Database
Thymus longicaulisLOTUS Database
Thymus zygioidesLOTUS Database
Tussilago farfaraLOTUS 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
logP2.93ALOGPS
logP2.93ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)17.49ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.77 m³·mol⁻¹ChemAxon
Polarizability18.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034152  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012434  
KNApSAcK IDNot Available
Chemspider ID80830  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89560  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]