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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:21 UTC
Update Date2021-10-13 06:01:37 UTC
HMDB IDHMDB0029597
Secondary Accession Numbers
  • HMDB29597
Metabolite Identification
Common NameCyclohexane
DescriptionCyclohexane, also known as hexahydrobenzene or hexamethylene, belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Cyclohexane has been detected, but not quantified in, several different foods, such as apples (Malus pumila), celeriacs (Apium graveolens var. rapaceum), celery stalks (Apium graveolens var. dulce), kohlrabis (Brassica oleracea var. gongylodes), and milk (cow). This could make cyclohexane a potential biomarker for the consumption of these foods. Cyclohexane is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Cyclohexane.
Structure
Data?1582753439
Synonyms
ValueSource
CyclohexanChEBI
HexahydrobenzeneChEBI
HexamethyleneChEBI
HexanaphtheneChEBI
hexahydro-BenzeneHMDB
Chemical FormulaC6H12
Average Molecular Weight84.1595
Monoisotopic Molecular Weight84.093900384
IUPAC Namecyclohexane
Traditional Namecyclohexane
CAS Registry Number110-82-7
SMILES
C1CCCCC1
InChI Identifier
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
InChI KeyXDTMQSROBMDMFD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point6.5 °CNot Available
Boiling Point80.00 to 82.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.055 mg/mL at 25 °CNot Available
LogP3.44Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP10(3.46) g/LALOGPS
logP10(2.67) g/LChemAxon
logS10(-3.3) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.61 m³·mol⁻¹ChemAxon
Polarizability11.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+115.55731661259
DarkChem[M-H]-109.68231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cyclohexane EI-B (Non-derivatized)splash10-0a4i-9000000000-fa371e4a0a1a00f32fb22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexane EI-B (Non-derivatized)splash10-0a4l-9000000000-c9adeb7bca08187b71b62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexane EI-B (Non-derivatized)splash10-0a4l-9000000000-14e97092ea29e622dae32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexane EI-B (Non-derivatized)splash10-0a4l-9000000000-34ac8fd123caac81b7822017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexane CI-B (Non-derivatized)splash10-001i-9000000000-0bd8fb51fcff3d162a792017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexane EI-B (Non-derivatized)splash10-0a4i-9000000000-fa371e4a0a1a00f32fb22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexane EI-B (Non-derivatized)splash10-0a4l-9000000000-c9adeb7bca08187b71b62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexane EI-B (Non-derivatized)splash10-0a4l-9000000000-14e97092ea29e622dae32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexane EI-B (Non-derivatized)splash10-0a4l-9000000000-34ac8fd123caac81b7822018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexane CI-B (Non-derivatized)splash10-001i-9000000000-0bd8fb51fcff3d162a792018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-b615c4245974ad3f563b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a5c-9000000000-dac3fa3cc6a9fe8db32a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 10V, Positive-QTOFsplash10-000i-9000000000-9cf791d15a6c7c1002432015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 20V, Positive-QTOFsplash10-000i-9000000000-2e3db4a621e8d150655e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 40V, Positive-QTOFsplash10-0006-9000000000-0909e8df2dab6a8a30382015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 10V, Negative-QTOFsplash10-001i-9000000000-b52cb2415db29a5e580e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 20V, Negative-QTOFsplash10-001i-9000000000-b52cb2415db29a5e580e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 40V, Negative-QTOFsplash10-001i-9000000000-10ba67e4fd716d27d8f72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 10V, Positive-QTOFsplash10-052u-9000000000-ed8117234e8d524e8c122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 20V, Positive-QTOFsplash10-0a4l-9000000000-84249c478e4c6109e4382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 40V, Positive-QTOFsplash10-052f-9000000000-15f05f245efaabc1e46d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 10V, Negative-QTOFsplash10-001i-9000000000-8ebf781741cf0155b2cd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 20V, Negative-QTOFsplash10-001i-9000000000-1fe2685b7f3004ca04a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexane 40V, Negative-QTOFsplash10-001i-9000000000-0ad8ca1202d0c546ee332021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000761
KNApSAcK IDC00007453
Chemspider ID7787
KEGG Compound IDC11249
BioCyc IDCPD-8923
BiGG IDNot Available
Wikipedia LinkCyclohexane
METLIN IDNot Available
PubChem Compound8078
PDB IDCHX
ChEBI ID29005
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1232551
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Tulliez JE, Durand EF, Peleran JC: Mitochondrial hydroxylation of the cyclohexane ring as a result of beta-oxidation blockade of a cyclohexyl substituted fatty acid. Lipids. 1981 Dec;16(12):888-92. [PubMed:7329209 ]
  2. Haas JS, Viana AF, Heckler AP, von Poser GL, Rates SM: The antinociceptive effect of a benzopyran (HP1) isolated from Hypericum polyanthemum in mice hot-plate test is blocked by naloxone. Planta Med. 2010 Sep;76(13):1419-23. doi: 10.1055/s-0029-1240942. Epub 2010 Mar 22. [PubMed:20309796 ]
  3. Randall LP, Woodward MJ: Multiple antibiotic resistance (mar) locus in Salmonella enterica serovar typhimurium DT104. Appl Environ Microbiol. 2001 Mar;67(3):1190-7. [PubMed:11229910 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

General function:
Involved in serine-type endopeptidase activity
Specific function:
Has activity against the synthetic substrates Boc-Phe- Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val- Pro-Arg-Mec. The single-chain form is more active than the two- chain form against all of these substrates
Gene Name:
PRSS1
Uniprot ID:
P07477
Molecular weight:
26557.9
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]