Common Name

Hexane Description

Hexane is found in citrus. Hexane is an extraction solvent used in food production Present in volatile fractions of various plant species e.g. apples, orange juice, guava fruit, roasted filberts, porcini (Boletus edliis), shiitake (Lentinus edodes), heated sweet potato and sage. Also present in scallopsHexane has been shown to exhibit hepatoprotective, antibiotic, anti-nociceptive, anti-inflammatory and anti-microbial functions (PMID 18164606 , 16520301 , 19281601 , 10904177 , 12622465 ).Hexane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29600 (Hexane)

Synonyms

Value Source CH3-[CH2]4-CH3ChEBI HexanChEBI N-HexaneChEBI N-Hexane, 2-(13)C-labeled CPDMeSH N-Hexane, 3-(13)C-labeled CPDMeSH N-Hexane, 1-(13)C-labeled CPDMeSH

Chemical Formlia

C6H14 Average Molecliar Weight

86.1754 Monoisotopic Molecliar Weight

86.109550448 IUPAC Name

hexane Traditional Name

hexane CAS Registry Number

110-54-3 SMILES

CCCCCC

InChI Identifier

InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

InChI Key

VLKZOEOYAKHREP-UHFFFAOYSA-N Chemical Taxonomy Classification

Not classified Ontology Status

Detected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

  • anti-inflammatory
  • anti-microbial
  • anti-nociceptive
  • hepatoprotective
  • Application

  • Drug
  • Cellliar locations

  • Membrane
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point-93.5 °CNot Available Boiling PointNot AvailableNot Available Water Solubility0.0095 mg/mL at 25 °CNot Available LogP3.90Not Available

    Predicted Properties

    Property Value Source Water Solubility0.033 mg/mLALOGPS logP4.02ALOGPS logP3.13ChemAxon logS-3.4ALOGPS Physiological Charge0ChemAxon Hydrogen Acceptor Count0ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area0 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity29.41 m3·mol-1ChemAxon Polarizability12.3 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available MS

    Mass Spectrum (Electron Ionization)splash10-054o-9000000000-3f28cfcd32d6c9e1da29View in MoNA 1D NMR

    1H NMR SpectrumNot Available 1D NMR

    13C NMR SpectrumNot Available

    Biological Properties Cellliar Locations

  • Membrane
  • Biofluid Locations

  • Feces
  • Saliva
  • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details FecesDetected but not Quantified Adlit (>18 years old)Both

    Normal

  • 19167006
  • details FecesDetected but not Quantified Adlit (>18 years old)Both

    Normal

  • 17314143
  • details SalivaDetected but not Quantified Adlit (>18 years old)Not SpecifiedNormal

  • 24421258
  • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB02764 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000765 KNApSAcK ID

    Not Available Chemspider ID

    7767 KEGG Compound ID

    C11271 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Hexane NuGOwiki Link

    HMDB29600 Metagene Link

    HMDB29600 METLIN ID

    Not Available PubChem Compound

    8058 PDB ID

    HEX ChEBI ID

    29021

    Product: G-5555

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Rathi A, Srivastava AK, Shirwaikar A, Singh Rawat AK, Mehrotra S: Hepatoprotective potential of Fumaria indica Pugsley whole plant extracts, fractions and an isolated alkaloid protopine. Phytomedicine. 2008 Jun;15(6-7):470-7. doi: 10.1016/j.phymed.2007.11.010. Epub 2008 Mar 4. [PubMed:18164606 ]
    2. Wiart C, Hannah A, Yusof M, Hamimah H, Sulaiman M: Growth inhibition of foodborne and nosocomial pathogens by aqueous fraction of bearded Argostemma (Argostemma involucratum Hemsl., Rubiaceae). J Herb Pharmacother. 2005;5(3):97-102. [PubMed:16520301 ]
    3. Freitas CS, Baggio CH, Dos Santos AC, Mayer B, Twardowschy A, Luiz AP, Marcon R, Soldi C, Pizzolatti MG, Dos Santos EP, Marques MC, Santos AR: Antinociceptive properties of the hydroalcoholic extract, fractions and compounds obtained from the aerial parts of Baccharis illinita DC in mice. Basic Clin Pharmacol Toxicol. 2009 Apr;104(4):285-92. doi: 10.1111/j.1742-7843.2008.00367.x. Epub 2009 Mar 5. [PubMed:19281601 ]
    4. Villena C, Vivas JM, Villar AM: Suppression of croton oil-induced rabbit corneal edema by sideritis javalambrensis. J Ethnopharmacol. 2000 Jul;71(1-2):301-5. [PubMed:10904177 ]
    5. Kunle O, Okogun J, Egamana E, Emojevwe E, Shok M: Antimicrobial activity of various extracts and carvacrol from Lippia multiflora leaf extract. Phytomedicine. 2003 Jan;10(1):59-61. [PubMed:12622465 ]
    6. (). 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 ]
    General function:
    Involved in glycolipid transporter activity
    Specific function:
    Accelerates the intermembrane transfer of various glycolipids. Catalyzes the transfer of various glycosphingolipids between membranes but does not catalyze the transfer of phospholipids. May be involved in the intracellular translocation of glucosylceramides
    Gene Name:
    GLTP
    Uniprot ID:
    Q9NZD2
    Molecular weight:
    23849.6
    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 ]

    PMID: 19317449