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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:21 UTC
Update Date2018-03-12 22:09:34 UTC
HMDB IDHMDB0032867
Secondary Accession Numbers
  • HMDB32867
Metabolite Identification
Common NameCapillin
DescriptionCapillin belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Capillin exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. Within the cell, capillin is primarily located in the membrane (predicted from logP). Outside of the human body, capillin can be found in herbs and spices. This makes capillin a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
2,4-HexadiynophenoneChEBI
1-Benzoyl-1,3-pentadiyneHMDB
1-Phenyl-2,4-hexadiyn-1-oneHMDB
1-Phenylhexa-2,4-diyn-1-oneHMDB
2, 4-HexadiynophenoneHMDB
2,4-Hexadiyn-1-one, 1-phenyl- (9ci)HMDB
2,4-Hexadiynophenone, 8ciHMDB
Chemical FormulaC12H8O
Average Molecular Weight168.1913
Monoisotopic Molecular Weight168.057514878
IUPAC Name1-phenylhexa-2,4-diyn-1-one
Traditional Namecapillin
CAS Registry Number495-74-9
SMILES
CC#CC#CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3
InChI KeyRAZOKRUZEQERLH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Acetophenone
  • Aryl ketone
  • Benzoyl
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point82 - 83 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP3.04ALOGPS
logP3.25ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-8.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.67 m³·mol⁻¹ChemAxon
Polarizability18.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-6900000000-2229e31e4b9ae744dcb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-e1cf11fe0cc7a5da8f26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-2900000000-b36584b5a8b4f42460a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-8900000000-f8ca056397a543427e48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-701e440d5ab7e5569041View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-3900000000-5445a56222fe9b8e2d4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h00-9500000000-c1a5e23f98772ac9cb49View in MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010846
KNApSAcK IDC00000328
Chemspider ID9899
KEGG Compound IDC08398
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10321
PDB IDNot Available
ChEBI ID3369
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .