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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:06:19 UTC

Update Date

2021-09-26 22:51:14 UTC

HMDB ID

HMDB0243886

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Heptanesulfonic acid

Description

1-Heptanesulfonic acid, also known as 1-heptanesulphonate, 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-Heptanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-heptanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Heptanesulfonic 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

COMPND    HMDB0243886
HETATM    1  C1  UNL     1      -3.082   1.242   0.472  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.218  -0.119  -0.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.068  -1.031   0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.739  -0.445  -0.319  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.322  -1.434   0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.717  -1.029  -0.331  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.054   0.258   0.335  1.00  0.00           C  
HETATM    8  S1  UNL     1       3.684   0.836  -0.055  1.00  0.00           S  
HETATM    9  O1  UNL     1       3.927   0.928  -1.508  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.676  -0.174   0.506  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.009   2.289   0.723  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.082   1.740   0.319  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.352   1.894  -0.045  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.939   1.175   1.557  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.130  -0.582   0.251  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.372  -0.010  -1.245  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.281  -2.007  -0.325  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.037  -1.222   1.248  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.577   0.473   0.320  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.766  -0.186  -1.376  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.237  -1.585   1.173  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.037  -2.425  -0.377  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.386  -1.866  -0.070  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.724  -0.954  -1.444  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.932   0.163   1.415  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.345   1.031  -0.036  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.594   3.040   0.224  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Heptanesulfonate	Generator
1-Heptanesulphonate	Generator
1-Heptanesulphonic acid	Generator
Sodium 1-heptanesulfonate	HMDB

Chemical Formula

C₇H₁₆O₃S

Average Molecular Weight

180.26

Monoisotopic Molecular Weight

180.082015549

IUPAC Name

heptane-1-sulfonic acid

Traditional Name

heptane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCS(O)(=O)=O

InChI Identifier

InChI=1S/C7H16O3S/c1-2-3-4-5-6-7-11(8,9)10/h2-7H2,1H3,(H,8,9,10)

InChI Key

AKRQHOWXVSDJEF-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

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	0.65	ALOGPS
logP	1.85	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-0.51	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	6	ChemAxon
Refractivity	44.33 m³·mol⁻¹	ChemAxon
Polarizability	19.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	145.155	30932474
DeepCCS	[M-H]-	141.931	30932474
DeepCCS	[M-2H]-	178.938	30932474
DeepCCS	[M+Na]+	153.961	30932474
AllCCS	[M+H]+	141.9	32859911
AllCCS	[M+H-H2O]+	138.1	32859911
AllCCS	[M+NH4]+	145.5	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	140.4	32859911
AllCCS	[M+Na-2H]-	142.3	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Heptanesulfonic acid	CCCCCCCS(O)(=O)=O	2399.2	Standard polar	33892256
1-Heptanesulfonic acid	CCCCCCCS(O)(=O)=O	1282.4	Standard non polar	33892256
1-Heptanesulfonic acid	CCCCCCCS(O)(=O)=O	1505.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Heptanesulfonic acid,1TMS,isomer #1	CCCCCCCS(=O)(=O)O[Si](C)(C)C	1570.3	Semi standard non polar	33892256
1-Heptanesulfonic acid,1TMS,isomer #1	CCCCCCCS(=O)(=O)O[Si](C)(C)C	1518.6	Standard non polar	33892256
1-Heptanesulfonic acid,1TMS,isomer #1	CCCCCCCS(=O)(=O)O[Si](C)(C)C	1987.9	Standard polar	33892256
1-Heptanesulfonic acid,1TBDMS,isomer #1	CCCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	1801.8	Semi standard non polar	33892256
1-Heptanesulfonic acid,1TBDMS,isomer #1	CCCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	1792.7	Standard non polar	33892256
1-Heptanesulfonic acid,1TBDMS,isomer #1	CCCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2088.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Heptanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05c6-9100000000-57cb540ad5e7709f62a2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Heptanesulfonic 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-Heptanesulfonic acid 10V, Positive-QTOF	splash10-01q9-5900000000-ac494c2eff036d9ca5bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 20V, Positive-QTOF	splash10-0a4l-9000000000-0e1ed88ffc7793ae637a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 40V, Positive-QTOF	splash10-0ar3-9000000000-38509a2cbd0407414a15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 10V, Negative-QTOF	splash10-004i-0900000000-9a28ed4e442a69464f93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 20V, Negative-QTOF	splash10-004i-0900000000-9a28ed4e442a69464f93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Heptanesulfonic acid 40V, Negative-QTOF	splash10-001i-9000000000-a6fb8cd4d3dc149be309	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

81083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89829

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-Heptanesulfonic acid (HMDB0243886)

MOL for HMDB0243886 (1-Heptanesulfonic acid)

3D MOL for HMDB0243886 (1-Heptanesulfonic acid)

3D SDF for HMDB0243886 (1-Heptanesulfonic acid)

3D-SDF for HMDB0243886 (1-Heptanesulfonic acid)

PDB for HMDB0243886 (1-Heptanesulfonic acid)

3D PDB for HMDB0243886 (1-Heptanesulfonic acid)

SMILES for HMDB0243886 (1-Heptanesulfonic acid)

INCHI for HMDB0243886 (1-Heptanesulfonic acid)

Structure for HMDB0243886 (1-Heptanesulfonic acid)

3D Structure for HMDB0243886 (1-Heptanesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra