Livestock Metabolome Database: Showing metabocard for Cyclamic acid (LMDB00673)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:10 UTC

Update Date

2016-07-20 21:02:34 UTC

Lmdb

LMDB00673

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclamic acid

Description

Cyclamic acid is an artificial sweetening agent, usually employed as Na or Ca salt (cyclamate). Use suspended in some countries, including USA, because of possible weak carcinogenic activity (disputed). Cyclamic acid is a permitted in EU at levels of 250-1600 ppm in food products.Cyclamic acid is a compound with formula C6H11NHSO2OH. Cyclamic acid belongs to the family of Organic Sulfuric Acid Amides. These are organic compounds containing the sulfuric acid amid functional group.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Cyclohexylamide sulfate	ChEBI
Cyclohexylaminesulphonic acid	ChEBI
Cyclohexylsulfamate	ChEBI
Cylamic acid	ChEBI
Cyclohexylsulfamic acid	Kegg
Hexamic acid	Kegg
Cyclohexylamide sulfuric acid	Generator
Cyclohexylamide sulphate	Generator
Cyclohexylamide sulphuric acid	Generator
Cyclohexylaminesulfonate	Generator
Cyclohexylaminesulfonic acid	Generator
Cyclohexylaminesulphonate	Generator
Cyclohexylsulphamate	Generator
Cyclohexylsulphamic acid	Generator
Cylamate	Generator
Hexamate	Generator
Cyclamate	Generator
Asugryn	HMDB
Cyclamic acid, ban, usan	HMDB
Cyclohexanesulfamic acid	HMDB
Cyclohexanesulphamic acid	HMDB
Cyclohexyl-sulfamic acid	HMDB
Cyclohexylamidosulfuric acid	HMDB
Cyclohexylamidosulphuric acid	HMDB
Cyclohexylamine sulfamic acid	HMDB
Cyclohexylamine-N-sulfonic acid	HMDB
e952	HMDB
N-Cyclohexyl-sulfamic acid	HMDB
N-Cyclohexyl-sulfuric acid monoamide	HMDB
N-Cyclohexylsulfamic acid	HMDB
N-Cyclohexylsulphamic acid	HMDB
Polycat 200	HMDB
Sucaryl acid	HMDB
Sucaryl acidxine	HMDB
Cyclamate calcium (2:1) salt	HMDB
Cyclamate, calcium (2:1) salt, dihydrate	HMDB
Cyclamate, sodium salt	HMDB
Cyclamates	HMDB
Calcium cyclamate	HMDB
Cyclamate, calcium	HMDB
Cyclamate, sodium	HMDB
Sodium cyclamate	HMDB
Cyclamate, potassium	HMDB
Potassium cyclamate	HMDB
Cyclamic acid	MeSH

Chemical Formula

C₆H₁₃NO₃S

Average Molecular Weight

179.237

Monoisotopic Molecular Weight

179.061613977

IUPAC Name

N-cyclohexylsulfamic acid

Traditional Name

cyclamate

CAS Registry Number

100-88-9

SMILES

OS(=O)(=O)NC1CCCCC1

InChI Identifier

InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)

InChI Key

HCAJEUSONLESMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cyclamates. Cyclamates are compounds containing a cyclohexylsulfamic acid moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Sulfamic acid derivatives

Sub Class

Cyclamates

Direct Parent

Cyclamates

Alternative Parents

Substituents

Cyclamic_acid_derivative
Sulfuric acid monoamide
Organic sulfuric acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

sulfamic acids (CHEBI:15964 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	0.61	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-0.83	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.22 m³·mol⁻¹	ChemAxon
Polarizability	17.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000t-1920000000-71d8c55a8248f07d31fa	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0r00-2950000000-b241576cc12775852e45	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000t-1920000000-71d8c55a8248f07d31fa	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0r00-2950000000-b241576cc12775852e45	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-9500000000-b134852630cc9649f1a4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-3900000000-d31d7db47401444be240	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-7225999f2a2be4bc507e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-7225999f2a2be4bc507e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-02a4d672dec437bd9861	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-3900000000-3d9623c04b547439d527	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-9400000000-3f6a5df7711a1058255a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-9000000000-d8a9eb17286248cd242a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-da254663d1e4556eda5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-7f4eedb2425bf2986ad5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-4d648a0d9afdabcb7f9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-3900000000-999e8807d53dec365f76	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-9300000000-854636ff5385c1ff4479	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-9000000000-f5d2a227947fb7840c73	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-3900000000-94d290f9556780ba0009	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004i-0900000000-940aa6412d3f3115fc23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9000000000-5b83047a37a9d6474e40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9100000000-e8eb1e4fc04fa6226b1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9000000000-68a4fe340a4126e7a04c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-9000000000-07ec17a1ab8598984302	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-6900000000-499ad855bd2dc992dc1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9300000000-c84eb6aaec80ac771f40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053u-9000000000-758f0931c377bfda783d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-5900000000-b721555f97d374340634	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-005a-9400000000-e61f5f9b0d6082249d0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-3df5c83909d4ebda51e2	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Ruminal Fluid

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Ruminal Fluid	Detected but not Quantified	Not Applicable	Not Available	Bovine	25599412	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031340

FooDB ID

FDB009257

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cyclamic acid (LMDB00673)

Structure for LMDB00673 (Cyclamic acid)