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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:06:03 UTC

Update Date

2021-09-26 22:56:33 UTC

HMDB ID

HMDB0247085

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Mercapto-1-hexanol

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-mercapto-1-hexanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Mercapto-1-hexanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-1-hexanethiol	MeSH
6-mercapto-1-Hexanol	MeSH

Chemical Formula

C₆H₁₄OS

Average Molecular Weight

134.24

Monoisotopic Molecular Weight

134.076536245

IUPAC Name

6-sulfanylhexan-1-ol

Traditional Name

6-sulfanylhexan-1-ol

CAS Registry Number

Not Available

SMILES

OCCCCCCS

InChI Identifier

InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

InChI Key

UGZAJZLUKVKCBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Substituents

Alkylthiol
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	2.12	ALOGPS
logP	1.51	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.29 m³·mol⁻¹	ChemAxon
Polarizability	16.39 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
DeepCCS	[M+H]+	137.973	30932474
DeepCCS	[M-H]-	135.717	30932474
DeepCCS	[M-2H]-	171.381	30932474
DeepCCS	[M+Na]+	146.104	30932474
AllCCS	[M+H]+	130.4	32859911
AllCCS	[M+H-H2O]+	126.3	32859911
AllCCS	[M+NH4]+	134.1	32859911
AllCCS	[M+Na]+	135.2	32859911
AllCCS	[M-H]-	137.5	32859911
AllCCS	[M+Na-2H]-	140.8	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Mercapto-1-hexanol	OCCCCCCS	1954.6	Standard polar	33892256
6-Mercapto-1-hexanol	OCCCCCCS	1165.1	Standard non polar	33892256
6-Mercapto-1-hexanol	OCCCCCCS	1215.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Mercapto-1-hexanol,2TMS,isomer #1	C[Si](C)(C)OCCCCCCS[Si](C)(C)C	1530.0	Semi standard non polar	33892256
6-Mercapto-1-hexanol,2TMS,isomer #1	C[Si](C)(C)OCCCCCCS[Si](C)(C)C	1549.8	Standard non polar	33892256
6-Mercapto-1-hexanol,2TMS,isomer #1	C[Si](C)(C)OCCCCCCS[Si](C)(C)C	1507.0	Standard polar	33892256
6-Mercapto-1-hexanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCS[Si](C)(C)C(C)(C)C	1977.1	Semi standard non polar	33892256
6-Mercapto-1-hexanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCS[Si](C)(C)C(C)(C)C	1958.9	Standard non polar	33892256
6-Mercapto-1-hexanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCS[Si](C)(C)C(C)(C)C	1782.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Mercapto-1-hexanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-057i-9100000000-f1090256c05c99b7a0c9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Mercapto-1-hexanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Mercapto-1-hexanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Mercapto-1-hexanol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Mercapto-1-hexanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Mercapto-1-hexanol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 6-Mercapto-1-hexanol 10V, Negative-QTOF	splash10-001i-3900000000-5dac25b96bd3ef1869dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 20V, Negative-QTOF	splash10-001i-4900000000-cdcaed163852bff6016d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 40V, Negative-QTOF	splash10-001i-9000000000-dc11cf21f9e955d2515e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 10V, Negative-QTOF	splash10-001i-0900000000-aaa45eac82b2a22feca0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 20V, Negative-QTOF	splash10-001i-2900000000-6c38688005bfb44f29b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 40V, Negative-QTOF	splash10-001i-9000000000-c4335362ead7b892e6de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 10V, Positive-QTOF	splash10-00kr-1900000000-157007b45d864c47a8b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 20V, Positive-QTOF	splash10-014i-5900000000-968fa882377787d7dc4b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 40V, Positive-QTOF	splash10-0536-9000000000-608f0770f98fc7b5ec0c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 10V, Positive-QTOF	splash10-0le9-9600000000-74b461c3d027fc8f2dff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 20V, Positive-QTOF	splash10-0a59-9000000000-868339fc477ada35e6da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Mercapto-1-hexanol 40V, Positive-QTOF	splash10-0005-9000000000-ace0692969526d7f8a79	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB006722

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

560126

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6-Mercapto-1-hexanol (HMDB0247085)

MOL for HMDB0247085 (6-Mercapto-1-hexanol)

3D MOL for HMDB0247085 (6-Mercapto-1-hexanol)

3D SDF for HMDB0247085 (6-Mercapto-1-hexanol)

3D-SDF for HMDB0247085 (6-Mercapto-1-hexanol)

PDB for HMDB0247085 (6-Mercapto-1-hexanol)

3D PDB for HMDB0247085 (6-Mercapto-1-hexanol)

SMILES for HMDB0247085 (6-Mercapto-1-hexanol)

INCHI for HMDB0247085 (6-Mercapto-1-hexanol)

Structure for HMDB0247085 (6-Mercapto-1-hexanol)

3D Structure for HMDB0247085 (6-Mercapto-1-hexanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra