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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:35:02 UTC

Update Date

2023-02-21 17:29:33 UTC

HMDB ID

HMDB0059887

Secondary Accession Numbers

HMDB59887

Metabolite Identification

Common Name

(E)-6-Nonenol

Description

(E)-6-Nonenol 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, (e)-6-nonenol is considered to be a fatty alcohol lipid molecule (E)-6-Nonenol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953   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
HETATM   11  H   UNK     0       4.620   5.747   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       1.953   2.667   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0059887
HETATM    1  C1  UNL     1       4.358   0.575  -0.922  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.366   0.835   0.182  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.021   0.318  -0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.384  -0.608   0.487  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.055  -1.061   0.030  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.944  -0.774   1.130  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.338  -1.195   0.772  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.859  -0.498  -0.456  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.888   0.980  -0.255  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.371   1.641  -1.387  1.00  0.00           O  
HETATM   11  H1  UNL     1       5.340   0.927  -0.581  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.014   1.107  -1.820  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.417  -0.529  -1.106  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.296   1.951   0.298  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.687   0.395   1.134  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.549   0.722  -1.092  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.820  -1.036   1.375  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.104  -2.157  -0.174  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.204  -0.528  -0.904  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.618  -1.296   2.052  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.920   0.303   1.356  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.402  -2.304   0.673  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.007  -0.910   1.612  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.920  -0.834  -0.583  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.314  -0.779  -1.380  1.00  0.00           H  
HETATM   26  H16 UNL     1      -1.903   1.424  -0.027  1.00  0.00           H  
HETATM   27  H17 UNL     1      -3.536   1.188   0.631  1.00  0.00           H  
HETATM   28  H18 UNL     1      -4.189   2.142  -1.120  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   28
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₈O

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

IUPAC Name

(6E)-non-6-en-1-ol

Traditional Name

(6E)-non-6-en-1-ol

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(\[H])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-ONEGZZNKSA-N

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000133 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059887)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	3.41	ALOGPS
logP	2.67	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	46.26 m³·mol⁻¹	ChemAxon
Polarizability	18.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	134.1	31661259
DarkChem	[M-H]-	131.579	31661259
DeepCCS	[M+H]+	139.246	30932474
DeepCCS	[M-H]-	136.879	30932474
DeepCCS	[M-2H]-	172.502	30932474
DeepCCS	[M+Na]+	147.076	30932474
AllCCS	[M+H]+	135.8	32859911
AllCCS	[M+H-H2O]+	131.7	32859911
AllCCS	[M+NH4]+	139.6	32859911
AllCCS	[M+Na]+	140.7	32859911
AllCCS	[M-H]-	139.8	32859911
AllCCS	[M+Na-2H]-	142.2	32859911
AllCCS	[M+HCOO]-	144.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-6-Nonenol	[H]\C(CC)=C(\[H])CCCCCO	1769.8	Standard polar	33892256
(E)-6-Nonenol	[H]\C(CC)=C(\[H])CCCCCO	1129.1	Standard non polar	33892256
(E)-6-Nonenol	[H]\C(CC)=C(\[H])CCCCCO	1205.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-6-Nonenol,1TMS,isomer #1	CC/C=C/CCCCCO[Si](C)(C)C	1264.2	Semi standard non polar	33892256
(E)-6-Nonenol,1TBDMS,isomer #1	CC/C=C/CCCCCO[Si](C)(C)C(C)(C)C	1489.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-6-Nonenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9100000000-ec876692f3e63f03be5f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-6-Nonenol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9500000000-323689fbeab4acc343b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-6-Nonenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-6-Nonenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 10V, Positive-QTOF	splash10-004l-0900000000-a4aa814dab9af8abc168	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 20V, Positive-QTOF	splash10-004l-5900000000-6d87f9c6e087920135fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 40V, Positive-QTOF	splash10-052f-9000000000-6b825f074945e6c9d56a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 10V, Negative-QTOF	splash10-0006-0900000000-a60d7347a42df9731d13	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 20V, Negative-QTOF	splash10-0006-0900000000-0bee1b2e87740b68d822	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 40V, Negative-QTOF	splash10-0007-9300000000-c86cf92cb60fbdd38e48	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 10V, Positive-QTOF	splash10-0aou-9000000000-59b9e2b7978d7144de1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 20V, Positive-QTOF	splash10-0aou-9000000000-a1bbb71ae45829aec166	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 40V, Positive-QTOF	splash10-052f-9000000000-07415985733610dbc187	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 10V, Negative-QTOF	splash10-0006-0900000000-31a4c0b614cfbc7c3156	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 20V, Negative-QTOF	splash10-006x-0900000000-6ad6d00db5635f801aa8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-6-Nonenol 40V, Negative-QTOF	splash10-0aor-9000000000-2778a1bc76cb34dc9b37	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362811

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (E)-6-Nonenol (HMDB0059887)

MOL for HMDB0059887 ((E)-6-Nonenol)

3D MOL for HMDB0059887 ((E)-6-Nonenol)

3D SDF for HMDB0059887 ((E)-6-Nonenol)

3D-SDF for HMDB0059887 ((E)-6-Nonenol)

PDB for HMDB0059887 ((E)-6-Nonenol)

3D PDB for HMDB0059887 ((E)-6-Nonenol)

SMILES for HMDB0059887 ((E)-6-Nonenol)

INCHI for HMDB0059887 ((E)-6-Nonenol)

Structure for HMDB0059887 ((E)-6-Nonenol)

3D Structure for HMDB0059887 ((E)-6-Nonenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra