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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:11:18 UTC

Update Date

2023-02-21 17:28:46 UTC

HMDB ID

HMDB0041498

Secondary Accession Numbers

HMDB41498

Metabolite Identification

Common Name

2-Nonen-1-ol

Description

2-Nonen-1-ol, also known as (e)-2-nonenol or trans-2-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, 2-nonen-1-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on 2-Nonen-1-ol.

Structure

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

COMPND    HMDB0041498
HETATM    1  C1  UNL     1      -4.774   0.603  -0.777  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.602  -0.167  -0.230  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.284   0.564  -0.445  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.213  -0.325   0.151  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.162   0.275   0.011  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.133  -0.723   0.651  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.500  -0.151   0.525  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.408  -0.840  -0.149  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.781  -0.234  -0.258  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.848   0.984   0.392  1.00  0.00           O  
HETATM   11  H1  UNL     1      -5.116   0.132  -1.712  1.00  0.00           H  
HETATM   12  H2  UNL     1      -5.601   0.503  -0.041  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.524   1.668  -0.976  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.671  -0.364   0.856  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.503  -1.140  -0.757  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.095   0.751  -1.536  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.267   1.535   0.118  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.303  -1.315  -0.315  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.428  -0.369   1.249  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.212   1.232   0.526  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.448   0.388  -1.055  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.927  -0.837   1.728  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.060  -1.707   0.191  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.722   0.807   0.981  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.197  -1.799  -0.610  1.00  0.00           H  
HETATM   26  H16 UNL     1       5.514  -0.973   0.122  1.00  0.00           H  
HETATM   27  H17 UNL     1       5.012  -0.076  -1.326  1.00  0.00           H  
HETATM   28  H18 UNL     1       5.455   1.577  -0.112  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   26   27
CONECT   10   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-2-Nonen-1-ol	ChEBI
(2E)-Nonen-1-ol	ChEBI
(e)-2-Nonen-1-ol	ChEBI
(e)-2-Nonenol	ChEBI
(e)-Non-2-enol	ChEBI
trans-2-Nonen-1-ol	ChEBI
trans-2-Nonenol	ChEBI
2-Nonene-1-ol	HMDB
FEMA 3379	HMDB

Chemical Formula

C₉H₁₈O

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

IUPAC Name

(2E)-non-2-en-1-ol

Traditional Name

(2E)-non-2-en-1-ol

CAS Registry Number

22104-79-6

SMILES

CCCCCC\C=C\CO

InChI Identifier

InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+

InChI Key

NSSALFVIQPAIQK-BQYQJAHWSA-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 (LMFA05000131 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041498)
Membrane (HMDB: HMDB0041498)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

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	105.00 °C. @ 12.00 mm Hg	The Good Scents Company Information System
Water Solubility	619.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.184 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	3.58	ALOGPS
logP	2.82	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	-2.3	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	46.1 m³·mol⁻¹	ChemAxon
Polarizability	18.77 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]+	135.264	31661259
DarkChem	[M-H]-	132.904	31661259
DeepCCS	[M+H]+	139.118	30932474
DeepCCS	[M-H]-	136.238	30932474
DeepCCS	[M-2H]-	173.095	30932474
DeepCCS	[M+Na]+	148.025	30932474
AllCCS	[M+H]+	135.7	32859911
AllCCS	[M+H-H2O]+	131.6	32859911
AllCCS	[M+NH4]+	139.5	32859911
AllCCS	[M+Na]+	140.6	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
2-Nonen-1-ol	CCCCCC\C=C\CO	1722.6	Standard polar	33892256
2-Nonen-1-ol	CCCCCC\C=C\CO	1139.1	Standard non polar	33892256
2-Nonen-1-ol	CCCCCC\C=C\CO	1158.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Nonen-1-ol,1TMS,isomer #1	CCCCCC/C=C/CO[Si](C)(C)C	1286.6	Semi standard non polar	33892256
2-Nonen-1-ol,1TBDMS,isomer #1	CCCCCC/C=C/CO[Si](C)(C)C(C)(C)C	1503.5	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 - 2-Nonen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i3-9100000000-6810e1d10e9b99240c73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonen-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9500000000-b81ce18a3056c661ecf8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-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 - 2-Nonen-1-ol 10V, Positive-QTOF	splash10-004l-1900000000-abdb8077566c063f1845	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonen-1-ol 20V, Positive-QTOF	splash10-004i-7900000000-c83baebaa92921866fa0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonen-1-ol 40V, Positive-QTOF	splash10-052f-9000000000-2a9977066808fdbf6149	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonen-1-ol 10V, Negative-QTOF	splash10-0006-0900000000-4a6471b0055f31354db0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonen-1-ol 20V, Negative-QTOF	splash10-0006-1900000000-e3f181a78e3dac4eebac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonen-1-ol 40V, Negative-QTOF	splash10-0007-9300000000-d0222200661fec68de09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-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 - 2-Nonen-1-ol 20V, Negative-QTOF	splash10-0006-0900000000-855ac01da6e365edf56f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonen-1-ol 40V, Negative-QTOF	splash10-066r-9000000000-5df66827a1cef0b10a2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonen-1-ol 10V, Positive-QTOF	splash10-0aou-9000000000-a7631746c7f5036a56ae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonen-1-ol 20V, Positive-QTOF	splash10-0a4l-9000000000-8811445786e97f06f1a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonen-1-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-d51d73912147d097bf5a	2021-09-25	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+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

FDB021468

KNApSAcK ID

C00029344

Chemspider ID

4517048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364941

PDB ID

Not Available

ChEBI ID

142604

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1052141

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 2-Nonen-1-ol (HMDB0041498)

MOL for HMDB0041498 (2-Nonen-1-ol)

3D MOL for HMDB0041498 (2-Nonen-1-ol)

3D SDF for HMDB0041498 (2-Nonen-1-ol)

3D-SDF for HMDB0041498 (2-Nonen-1-ol)

PDB for HMDB0041498 (2-Nonen-1-ol)

3D PDB for HMDB0041498 (2-Nonen-1-ol)

SMILES for HMDB0041498 (2-Nonen-1-ol)

INCHI for HMDB0041498 (2-Nonen-1-ol)

Structure for HMDB0041498 (2-Nonen-1-ol)

3D Structure for HMDB0041498 (2-Nonen-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra