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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

2021-09-10 21:11:33 UTC

Update Date

2021-09-26 22:51:25 UTC

HMDB ID

HMDB0243986

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Pentanesulfonic acid

Description

1-Pentanesulfonic acid, also known as 1-pentanesulphonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review a significant number of articles have been published on 1-Pentanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-pentanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Pentanesulfonic acid 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
1-Pentanesulfonate	Generator
1-Pentanesulphonate	Generator
1-Pentanesulphonic acid	Generator
1-Pentanesulfonic acid, sodium salt	HMDB
Sodium 1-pentanesulfonate	HMDB

Chemical Formula

C₅H₁₂O₃S

Average Molecular Weight

152.21

Monoisotopic Molecular Weight

152.05071542

IUPAC Name

pentane-1-sulfonic acid

Traditional Name

pentanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCS(O)(=O)=O

InChI Identifier

InChI=1S/C5H12O3S/c1-2-3-4-5-9(6,7)8/h2-5H2,1H3,(H,6,7,8)

InChI Key

RJQRCOMHVBLQIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD0-2075 )

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	-0.59	ALOGPS
logP	0.96	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.13 m³·mol⁻¹	ChemAxon
Polarizability	15.51 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
DeepCCS	[M+H]+	139.183	30932474
DeepCCS	[M-H]-	136.224	30932474
DeepCCS	[M-2H]-	172.94	30932474
DeepCCS	[M+Na]+	147.743	30932474
AllCCS	[M+H]+	135.0	32859911
AllCCS	[M+H-H2O]+	131.0	32859911
AllCCS	[M+NH4]+	138.8	32859911
AllCCS	[M+Na]+	139.9	32859911
AllCCS	[M-H]-	132.9	32859911
AllCCS	[M+Na-2H]-	135.7	32859911
AllCCS	[M+HCOO]-	138.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Pentanesulfonic acid	CCCCCS(O)(=O)=O	2093.0	Standard polar	33892256
1-Pentanesulfonic acid	CCCCCS(O)(=O)=O	1065.2	Standard non polar	33892256
1-Pentanesulfonic acid	CCCCCS(O)(=O)=O	1319.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Pentanesulfonic acid,1TMS,isomer #1	CCCCCS(=O)(=O)O[Si](C)(C)C	1378.9	Semi standard non polar	33892256
1-Pentanesulfonic acid,1TMS,isomer #1	CCCCCS(=O)(=O)O[Si](C)(C)C	1309.3	Standard non polar	33892256
1-Pentanesulfonic acid,1TMS,isomer #1	CCCCCS(=O)(=O)O[Si](C)(C)C	1778.6	Standard polar	33892256
1-Pentanesulfonic acid,1TBDMS,isomer #1	CCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	1605.7	Semi standard non polar	33892256
1-Pentanesulfonic acid,1TBDMS,isomer #1	CCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	1586.4	Standard non polar	33892256
1-Pentanesulfonic acid,1TBDMS,isomer #1	CCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	1906.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pentanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9000000000-d2a3d2ac57260fe5a0d6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Pentanesulfonic acid 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-Pentanesulfonic acid 10V, Positive-QTOF	splash10-00kr-4900000000-e32c5fa52a89daae0f53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanesulfonic acid 20V, Positive-QTOF	splash10-0006-9000000000-36b05ceab0f59fefbeef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanesulfonic acid 40V, Positive-QTOF	splash10-0006-9000000000-fc573032209b72674e5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanesulfonic acid 10V, Negative-QTOF	splash10-0udi-0900000000-2d2ebfab36d2f4081558	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanesulfonic acid 20V, Negative-QTOF	splash10-0ue9-8900000000-4b299638e26d575e9b2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Pentanesulfonic acid 40V, Negative-QTOF	splash10-001i-9000000000-a6fb8cd4d3dc149be309	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

81081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89827

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 1-Pentanesulfonic acid (HMDB0243986)

MOL for HMDB0243986 (1-Pentanesulfonic acid)

3D MOL for HMDB0243986 (1-Pentanesulfonic acid)

3D SDF for HMDB0243986 (1-Pentanesulfonic acid)

3D-SDF for HMDB0243986 (1-Pentanesulfonic acid)

PDB for HMDB0243986 (1-Pentanesulfonic acid)

3D PDB for HMDB0243986 (1-Pentanesulfonic acid)

SMILES for HMDB0243986 (1-Pentanesulfonic acid)

INCHI for HMDB0243986 (1-Pentanesulfonic acid)

Structure for HMDB0243986 (1-Pentanesulfonic acid)

3D Structure for HMDB0243986 (1-Pentanesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra