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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:38 UTC

Update Date

2023-02-21 17:20:39 UTC

HMDB ID

HMDB0031490

Secondary Accession Numbers

HMDB31490

Metabolite Identification

Common Name

(±)-1,5-Hexanediol

Description

(±)-1,5-Hexanediol 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, (±)-1,5-hexanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (±)-1,5-Hexanediol.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₁₄O₂

Average Molecular Weight

118.1742

Monoisotopic Molecular Weight

118.099379692

IUPAC Name

hexane-1,5-diol

Traditional Name

2,6-dihydroxyhexane

CAS Registry Number

Not Available

SMILES

CC(O)CCCCO

InChI Identifier

InChI=1S/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3

InChI Key

UNVGBIALRHLALK-UHFFFAOYSA-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031490)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031490)

Source

Endogenous

Endogenous (HMDB: HMDB0031490)

Animal

Animal (HMDB: HMDB0031490)

Exogenous

Food

Food (HMDB: HMDB0031490)

Exogenous (HMDB: HMDB0031490)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031490)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031490)

Lipid metabolism pathway (HMDB: HMDB0031490)

Cellular process

Cell signaling (HMDB: HMDB0031490)

Biochemical process

Lipid transport (HMDB: HMDB0031490)

Role

Biological role

Energy source (HMDB: HMDB0031490)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031490)

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	159 g/L	ALOGPS
logP	0.37	ALOGPS
logP	0.23	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.08 m³·mol⁻¹	ChemAxon
Polarizability	14.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	125.248	31661259
DarkChem	[M-H]-	120.758	31661259
DeepCCS	[M+H]+	126.758	30932474
DeepCCS	[M-H]-	124.41	30932474
DeepCCS	[M-2H]-	160.404	30932474
DeepCCS	[M+Na]+	135.358	30932474
AllCCS	[M+H]+	128.9	32859911
AllCCS	[M+H-H2O]+	124.7	32859911
AllCCS	[M+NH4]+	132.8	32859911
AllCCS	[M+Na]+	134.0	32859911
AllCCS	[M-H]-	129.0	32859911
AllCCS	[M+Na-2H]-	132.2	32859911
AllCCS	[M+HCOO]-	135.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-1,5-Hexanediol	CC(O)CCCCO	1927.1	Standard polar	33892256
(??)-1,5-Hexanediol	CC(O)CCCCO	1026.1	Standard non polar	33892256
(??)-1,5-Hexanediol	CC(O)CCCCO	1058.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-1,5-Hexanediol,1TMS,isomer #1	CC(CCCCO)O[Si](C)(C)C	1193.8	Semi standard non polar	33892256
(??)-1,5-Hexanediol,1TMS,isomer #2	CC(O)CCCCO[Si](C)(C)C	1179.1	Semi standard non polar	33892256
(??)-1,5-Hexanediol,2TMS,isomer #1	CC(CCCCO[Si](C)(C)C)O[Si](C)(C)C	1280.1	Semi standard non polar	33892256
(??)-1,5-Hexanediol,1TBDMS,isomer #1	CC(CCCCO)O[Si](C)(C)C(C)(C)C	1399.6	Semi standard non polar	33892256
(??)-1,5-Hexanediol,1TBDMS,isomer #2	CC(O)CCCCO[Si](C)(C)C(C)(C)C	1394.3	Semi standard non polar	33892256
(??)-1,5-Hexanediol,2TBDMS,isomer #1	CC(CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1687.0	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 - (±)-1,5-Hexanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9000000000-3112a49c5ee142c47f0d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1,5-Hexanediol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9810000000-80d9794e0a80111295b1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1,5-Hexanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1,5-Hexanediol 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 - (±)-1,5-Hexanediol 10V, Positive-QTOF	splash10-0udi-4900000000-f7e5c3dd9b7b2c5cf789	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 20V, Positive-QTOF	splash10-0ue9-9600000000-bb07af3d408968f80f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 40V, Positive-QTOF	splash10-0a5c-9000000000-0141af2e31459d6b7c23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 10V, Negative-QTOF	splash10-014i-6900000000-eaf39c8c9a15ef082363	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 20V, Negative-QTOF	splash10-014j-9400000000-263ad2133a6895135cc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 40V, Negative-QTOF	splash10-0a4m-9000000000-bc06f51c7d7af490f694	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 10V, Negative-QTOF	splash10-014j-7900000000-eef3c67b12a35adb6dee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 20V, Negative-QTOF	splash10-000t-9100000000-9df24a889144bca8cf67	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 40V, Negative-QTOF	splash10-0a4l-9000000000-cf58a452d5a7189acbc1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 10V, Positive-QTOF	splash10-0kur-9300000000-188d3514c6a498cebb30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 20V, Positive-QTOF	splash10-0a59-9000000000-84a4ad07faef98dcba03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,5-Hexanediol 40V, Positive-QTOF	splash10-052f-9000000000-5eca70d10a208b76da55	2021-09-24	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

Cytoplasm
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

FDB008069

KNApSAcK ID

Not Available

Chemspider ID

71457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

79126

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 ]
(). 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 (±)-1,5-Hexanediol (HMDB0031490)

MOL for HMDB0031490 ((±)-1,5-Hexanediol)

3D MOL for HMDB0031490 ((±)-1,5-Hexanediol)

3D SDF for HMDB0031490 ((±)-1,5-Hexanediol)

3D-SDF for HMDB0031490 ((±)-1,5-Hexanediol)

PDB for HMDB0031490 ((±)-1,5-Hexanediol)

3D PDB for HMDB0031490 ((±)-1,5-Hexanediol)

SMILES for HMDB0031490 ((±)-1,5-Hexanediol)

INCHI for HMDB0031490 ((±)-1,5-Hexanediol)

Structure for HMDB0031490 ((±)-1,5-Hexanediol)

3D Structure for HMDB0031490 ((±)-1,5-Hexanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra