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Showing metabocard for Cyclohexane (HMDB0029597)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:21 UTC
Update Date2022-03-07 02:52:13 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029597 (Cyclohexane)


  Mrv1652307272021442D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029597 (Cyclohexane)

HMDB0029597
     RDKit          3D
Cyclohexane
 18 18  0  0  0  0  0  0  0  0999 V2000
    0.2393    1.3865    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    0.4012    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -0.9268   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -1.3776   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.3542    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.9475   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    2.4219    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    1.4323    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8973   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.3189    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -1.6942    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.9944   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -1.6692   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -2.3122    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -0.2825    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.6345   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    1.6916   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    0.7482   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
M  END
Download

3D SDF for HMDB0029597 (Cyclohexane)


  Mrv1652307272021442D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029597

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

> <INCHI_KEY>
XDTMQSROBMDMFD-UHFFFAOYSA-N

> <FORMULA>
C6H12

> <MOLECULAR_WEIGHT>
84.1595

> <EXACT_MASS>
84.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.069360810704952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.66741199

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
27.605999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029597 (Cyclohexane)

HMDB0029597
     RDKit          3D
Cyclohexane
 18 18  0  0  0  0  0  0  0  0999 V2000
    0.2393    1.3865    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    0.4012    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -0.9268   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -1.3776   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.3542    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.9475   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    2.4219    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    1.4323    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8973   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.3189    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -1.6942    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.9944   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -1.6692   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -2.3122    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -0.2825    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.6345   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    1.6916   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    0.7482   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0029597 (Cyclohexane)

HEADER    PROTEIN                                 27-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JUL-20         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0029597 (Cyclohexane)

COMPND    HMDB0029597
HETATM    1  C1  UNL     1       0.239   1.387   0.403  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.345   0.401   0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.014  -0.927  -0.258  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.381  -1.378  -0.247  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.380  -0.354   0.248  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.946   0.947  -0.436  1.00  0.00           C  
HETATM    7  H1  UNL     1       0.560   2.422   0.162  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.134   1.432   1.458  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.157   0.897  -0.341  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.825   0.319   1.294  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.634  -1.694   0.296  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.411  -0.994  -1.315  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.740  -1.669  -1.278  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.559  -2.312   0.363  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.331  -0.282   1.335  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.403  -0.634  -0.042  1.00  0.00           H  
HETATM   17  H11 UNL     1      -1.751   1.692  -0.456  1.00  0.00           H  
HETATM   18  H12 UNL     1      -0.559   0.748  -1.457  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6   17   18
END
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SMILES for HMDB0029597 (Cyclohexane)

C1CCCCC1
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INCHI for HMDB0029597 (Cyclohexane)

InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
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View in JSmolView Stereo Labels
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
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental roleIndustrial application
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 Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP3.46ALOGPS
logP2.67ChemAxon
logS-3.3ALOGPS
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 Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+115.55731661259
DarkChem[M-H]-109.68231661259
DeepCCS[M+H]+126.97730932474
DeepCCS[M-H]-124.95630932474
DeepCCS[M-2H]-160.37630932474
DeepCCS[M+Na]+134.91630932474
AllCCS[M+H]+118.032859911
AllCCS[M+H-H2O]+112.932859911
AllCCS[M+NH4]+122.832859911
AllCCS[M+Na]+124.232859911
AllCCS[M-H]-120.732859911
AllCCS[M+Na-2H]-124.532859911
AllCCS[M+HCOO]-128.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.76 minutes32390414
Predicted by Siyang on May 30, 202216.1524 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.88 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid99.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1907.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid612.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid240.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid438.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid575.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid699.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)332.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1388.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid416.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1264.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid535.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid464.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate784.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA529.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water104.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyclohexaneC1CCCCC1754.9Standard polar33892256
CyclohexaneC1CCCCC1668.0Standard non polar33892256
CyclohexaneC1CCCCC1668.9Semi standard non polar33892256
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

Enzyme Details
1. Trypsin-1
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 ]