Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:43:53 UTC
Update Date2021-09-26 23:02:13 UTC
HMDB IDHMDB0250636
Secondary Accession NumbersNone
Metabolite Identification
Common NameCycloate
DescriptionCycloate, also known as cycloic acid or ro-neet, belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2. Based on a literature review a significant number of articles have been published on Cycloate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cycloate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cycloate 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
Thumb
Synonyms
ValueSource
Cycloic acidGenerator
Ro-neetMeSH
RoneetMeSH
S-Ethyl-N-cyclohexylthiocarbamateMeSH
CycleateMeSH
EthsaneMeSH
EtsanMeSH
Chemical FormulaC11H21NOS
Average Molecular Weight215.356
Monoisotopic Molecular Weight215.134384989
IUPAC NameN-cyclohexyl-N-ethyl(ethylsulfanyl)formamide
Traditional Namecycloate
CAS Registry NumberNot Available
SMILES
CCSC(=O)N(CC)C1CCCCC1
InChI Identifier
InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
InChI KeyDFCAFRGABIXSDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocarbonyl compounds
Sub ClassThiocarbamic acid derivatives
Direct ParentThiocarbamic acid derivatives
Alternative Parents
Substituents
  • Thiocarbamic acid derivative
  • Carbonic acid derivative
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.97ALOGPS
logP3.2ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.74 m³·mol⁻¹ChemAxon
Polarizability25.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.70930932474
DeepCCS[M-H]-152.47230932474
DeepCCS[M-2H]-188.87530932474
DeepCCS[M+Na]+164.50730932474
AllCCS[M+H]+150.732859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+154.032859911
AllCCS[M+Na]+155.032859911
AllCCS[M-H]-152.232859911
AllCCS[M+Na-2H]-153.332859911
AllCCS[M+HCOO]-154.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CycloateCCSC(=O)N(CC)C1CCCCC12388.6Standard polar33892256
CycloateCCSC(=O)N(CC)C1CCCCC11613.4Standard non polar33892256
CycloateCCSC(=O)N(CC)C1CCCCC11622.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cycloate GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-9600000000-8e2fb40b722933a7889f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cycloate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0kcr-9200000000-0c5f2692d5afc58268682014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 10V, Positive-QTOFsplash10-014i-5490000000-aef849d1f9655a9a97e12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 20V, Positive-QTOFsplash10-0w4i-7920000000-8363e613eff2215f23c22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 40V, Positive-QTOFsplash10-001l-9100000000-51941b4a270e331dd96f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 10V, Negative-QTOFsplash10-03di-4970000000-b36b721a030b6a288c192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 20V, Negative-QTOFsplash10-0imi-5910000000-61c35786dd68ccd5e90e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 40V, Negative-QTOFsplash10-00b9-5900000000-07a29c8bbb3fac41dce02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 10V, Positive-QTOFsplash10-00lr-9440000000-3bcba50c495a72549bdb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 20V, Positive-QTOFsplash10-001i-9200000000-fec3d450c05cdf8d838f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 40V, Positive-QTOFsplash10-001i-9100000000-ea3fde4fe9b617c53ab32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 10V, Negative-QTOFsplash10-03di-7190000000-bf88e1da2506eb7a04692021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 20V, Negative-QTOFsplash10-0a4i-9000000000-749fb73a3614fe71646e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 40V, Negative-QTOFsplash10-01ox-9000000000-6a7d6aa09f04a77e5e7e2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13698
KEGG Compound IDC18780
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14337
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]