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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:08:34 UTC

Update Date

2023-02-21 17:28:21 UTC

HMDB ID

HMDB0040581

Secondary Accession Numbers

HMDB40581

Metabolite Identification

Common Name

(Z)-6-Nonen-1-ol

Description

(Z)-6-Nonen-1-ol, also known as (Z)-non-6-enol or cis-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, (Z)-6-nonen-1-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on (Z)-6-Nonen-1-ol.

Structure

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

COMPND    HMDB0040581
HETATM    1  C1  UNL     1      -3.686  -1.350   0.614  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.695  -0.178   0.743  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.756   0.629  -0.466  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.738   0.834  -1.256  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.409   0.257  -0.995  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.651   1.322  -0.817  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.016   0.737  -0.551  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.070  -0.101   0.688  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.508  -0.618   0.826  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.791  -1.364  -0.303  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.514  -1.779  -0.395  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.447  -2.076   1.414  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.695  -0.941   0.745  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.128   0.470   1.578  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.760  -0.621   1.037  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.755   1.077  -0.686  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.917   1.471  -2.150  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.362  -0.557  -0.271  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.111  -0.249  -1.980  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.419   1.997   0.042  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.670   1.912  -1.750  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.743   1.577  -0.424  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.401   0.175  -1.444  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.402  -0.974   0.628  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.855   0.563   1.551  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.523  -1.244   1.758  1.00  0.00           H  
HETATM   27  H17 UNL     1       4.205   0.220   0.975  1.00  0.00           H  
HETATM   28  H18 UNL     1       4.721  -1.189  -0.590  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

Value	Source
(6Z)-6-Nonen-1-ol	ChEBI
(6Z)-Nonen-1-ol	ChEBI
(Z)-6-Nonenol	ChEBI
(Z)-Non-6-enol	ChEBI
cis-6-Nonen-1-ol	ChEBI
cis-6-Nonenol	ChEBI
(Z)-Non-6-en-1-ol	HMDB
3-Adamantanecarboxylic acid, phenyl ester	HMDB
FEMA 3465	HMDB

Chemical Formula

C₉H₁₈O

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

IUPAC Name

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

Traditional Name

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

CAS Registry Number

35854-86-5

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 Key

XJHRZBIBSSVCEL-ARJAWSKDSA-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 (LMFA05000135 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040581)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040581)

Source

Endogenous

Endogenous (HMDB: HMDB0040581)

Plant

Plant (HMDB: HMDB0040581)
Cucurbitaceae (HMDB: HMDB0040581)

Animal

Animal (HMDB: HMDB0040581)

Exogenous

Food

Food (HMDB: HMDB0040581)

Gourd

Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)

Fruit

Fruits (FooDB: FOOD00871)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0040581)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040581)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040581)

Lipid metabolism pathway (HMDB: HMDB0040581)

Cellular process

Cell signaling (HMDB: HMDB0040581)

Biochemical process

Lipid transport (HMDB: HMDB0040581)

Role

Biological role

Energy source (HMDB: HMDB0040581)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040581)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040581)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	115.00 °C. @ 20.00 mm Hg	The Good Scents Company Information System
Water Solubility	619.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.014 (est)	The Good Scents Company Information System

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	18.38 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]+	134.745	31661259
DarkChem	[M-H]-	131.39	31661259
DeepCCS	[M+H]+	138.188	30932474
DeepCCS	[M-H]-	135.006	30932474
DeepCCS	[M-2H]-	171.675	30932474
DeepCCS	[M+Na]+	146.979	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
(Z)-6-Nonen-1-ol	CC\C=C/CCCCCO	1657.7	Standard polar	33892256
(Z)-6-Nonen-1-ol	CC\C=C/CCCCCO	1145.6	Standard non polar	33892256
(Z)-6-Nonen-1-ol	CC\C=C/CCCCCO	1175.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-6-Nonen-1-ol,1TMS,isomer #1	CC/C=C\CCCCCO[Si](C)(C)C	1264.2	Semi standard non polar	33892256
(Z)-6-Nonen-1-ol,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 - (Z)-6-Nonen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9100000000-aa60dfb5491f27611b57	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-Nonen-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9500000000-323689fbeab4acc343b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-Nonen-1-ol 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 - (Z)-6-Nonen-1-ol 10V, Positive-QTOF	splash10-004l-1900000000-74b8bbe4afa4f7d6dff1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 20V, Positive-QTOF	splash10-004l-7900000000-6e39b61db3cfc50cdc38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 40V, Positive-QTOF	splash10-052f-9000000000-936e41b7bfd7f3977ef4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 10V, Negative-QTOF	splash10-0006-0900000000-955582453d0c780de63d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 20V, Negative-QTOF	splash10-0006-1900000000-b409826dff5d18b5bf17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 40V, Negative-QTOF	splash10-0007-9300000000-b67387448e5a42b3537c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 10V, Positive-QTOF	splash10-0aor-9000000000-302e78baa6fe5f838069	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 20V, Positive-QTOF	splash10-066r-9000000000-7868e84e12ef55065c75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-f286bd05186a3d3a91b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 10V, Negative-QTOF	splash10-0006-0900000000-31a4c0b614cfbc7c3156	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 20V, Negative-QTOF	splash10-0006-0900000000-9b5a7d27f7f2e181f5b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-Nonen-1-ol 40V, Negative-QTOF	splash10-05mo-9000000000-a88f8881c9ace45704de	2021-09-23	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

Extracellular
Membrane

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

FDB020363

KNApSAcK ID

Not Available

Chemspider ID

4515258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362792

PDB ID

Not Available

ChEBI ID

142603

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1004751

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (Z)-6-Nonen-1-ol (HMDB0040581)

MOL for HMDB0040581 ((Z)-6-Nonen-1-ol)

3D MOL for HMDB0040581 ((Z)-6-Nonen-1-ol)

3D SDF for HMDB0040581 ((Z)-6-Nonen-1-ol)

3D-SDF for HMDB0040581 ((Z)-6-Nonen-1-ol)

PDB for HMDB0040581 ((Z)-6-Nonen-1-ol)

3D PDB for HMDB0040581 ((Z)-6-Nonen-1-ol)

SMILES for HMDB0040581 ((Z)-6-Nonen-1-ol)

INCHI for HMDB0040581 ((Z)-6-Nonen-1-ol)

Structure for HMDB0040581 ((Z)-6-Nonen-1-ol)

3D Structure for HMDB0040581 ((Z)-6-Nonen-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra