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Showing NP-Card for (Z)-6-Nonen-1-ol (NP0049675)

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Record Information
Version2.0
Created at2022-03-17 21:16:17 UTC
Updated at2022-03-17 21:16:18 UTC
NP-MRD IDNP0049675
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-6-Nonen-1-ol
Description(Z)-6-Nonen-1-ol, also known as cis-6-nonenol or (Z)-non-6-enol, 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, (Z)-6-nonen-1-ol is considered to be a fatty alcohol lipid molecule (Z)-6-Nonen-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (Z)-6-Nonen-1-ol is a cantaloupe, clean, and cucumber tasting compound. Outside of the human body, (Z)-6-Nonen-1-ol has been detected, but not quantified in, several different foods, such as cucumbers, fruits, green vegetables, and muskmelons. (Z)-6-Nonen-1-ol was first documented in 2000 (PMID: 10775407). This could make (Z)-6-nonen-1-ol a potential biomarker for the consumption of these foods (PMID: 28025314) (PMID: 28988137).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049675 ((Z)-6-Nonen-1-ol)


  Mrv0541 05061311572D          

 10  9  0  0  0  0            999 V2000
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  2  0  0  0  0
  5  4  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for NP0049675 ((Z)-6-Nonen-1-ol)

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3D SDF for NP0049675 ((Z)-6-Nonen-1-ol)

  Mrv0541 05061311572D          

 10  9  0  0  0  0            999 V2000
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  2  0  0  0  0
  5  4  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/CCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-

> <INCHI_KEY>
XJHRZBIBSSVCEL-ARJAWSKDSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.376786485679023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-non-6-en-1-ol

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.6662436143333337

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843936486031904

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922621810096448

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.2565

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-non-6-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049675 ((Z)-6-Nonen-1-ol)
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PDB for NP0049675 ((Z)-6-Nonen-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       4.620   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.288   3.437   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 NP0049675 ((Z)-6-Nonen-1-ol)
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SMILES for NP0049675 ((Z)-6-Nonen-1-ol)
CC\C=C/CCCCCO
Download
INCHI for NP0049675 ((Z)-6-Nonen-1-ol)
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-
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View in JSmol
Synonyms
ValueSource
(6Z)-6-Nonen-1-olChEBI
(6Z)-Nonen-1-olChEBI
(Z)-6-NonenolChEBI
(Z)-Non-6-enolChEBI
cis-6-Nonen-1-olChEBI
cis-6-NonenolChEBI
(Z)-Non-6-en-1-olHMDB
3-Adamantanecarboxylic acid, phenyl esterHMDB
FEMA 3465HMDB
Chemical FormulaC9H18O
Average Mass142.2386 Da
Monoisotopic Mass142.13577 Da
IUPAC Name(6Z)-non-6-en-1-ol
Traditional Name(6Z)-non-6-en-1-ol
CAS Registry Number35854-86-5
SMILES
CC\C=C/CCCCCO
InChI Identifier
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-
InChI KeyXJHRZBIBSSVCEL-ARJAWSKDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cucumis meloFooDB
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 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
logP3.41ALOGPS
logP2.67ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.26 m³·mol⁻¹ChemAxon
Polarizability18.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040581  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020363  
KNApSAcK IDNot Available
Chemspider ID4515258  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362792  
PDB IDNot Available
ChEBI ID142603  
Good Scents IDNot Available
References
General References
  1. Matsuda Y, Toyoda H, Sawabe A, Maeda K, Shimizu N, Fujita N, Fujita T, Nonomura T, Ouchi S: A hairy root culture of melon produces aroma compounds. J Agric Food Chem. 2000 Apr;48(4):1417-20. doi: 10.1021/jf9906580. [PubMed:10775407  ] 
  2. Jang EB, Carvalho LA, Chen CC, Siderhurst MS: Cucumber Lure Trapping of Zeugodacus cucurbitae (Diptera: Tephritidae) in Hawaii and Taiwan: Longevity and Nontargets Captures. J Econ Entomol. 2017 Feb 1;110(1):201-207. doi: 10.1093/jee/tow268. [PubMed:28025314  ] 
  3. Api AM, Belsito D, Botelho D, Browne D, Bruze M, Burton GA Jr, Buschmann J, Dagli ML, Date M, Dekant W, Deodhar C, Francis M, Fryer AD, Joshi K, La Cava S, Lapczynski A, Liebler DC, O'Brien D, Parakhia R, Patel A, Penning TM, Ritacco G, Romine J, Salvito D, Schultz TW, Sipes IG, Thakkar Y, Theophilus EH, Tiethof AK, Tokura Y, Tsang S, Wahler J: RIFM fragrance ingredient safety assessment, cis-6-nonen-1-ol, CAS Registry Number 35854-86-5. Food Chem Toxicol. 2017 Dec;110 Suppl 1:S577-S584. doi: 10.1016/j.fct.2017.09.059. Epub 2017 Oct 5. [PubMed:28988137  ]