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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:49:32 UTC
Update Date2019-07-23 06:10:56 UTC
HMDB IDHMDB0032386
Secondary Accession Numbers
  • HMDB32386
Metabolite Identification
Common Name2-Methylacetophenone
Description2-Methylacetophenone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1563862256
Synonyms
ValueSource
Docusate hydrogenKegg
Docusic acid hydrogenGenerator
1,4-Bis(2-ethylhexyl) sulfosuccinic acidGenerator
1,4-Bis(2-ethylhexyl) sulphosuccinateGenerator
1,4-Bis(2-ethylhexyl) sulphosuccinic acidGenerator
1-(2-Methylphenyl)-ethanoneHMDB
1-(2-Methylphenyl)ethanoneHMDB
1-(2-Tolyl)ethanoneHMDB
1-(Methylphenyl)-ethanoneHMDB
1-(Methylphenyl)ethan-1-oneHMDB
2'-Methyl-acetophenoneHMDB
2'-MethylacetophenoneHMDB
2'-MethylacetylphenoneHMDB
2-AcetyltolueneHMDB
Acetophenone, 2'-methyl- (8ci)HMDB
Ethanone, 1-(2-methylphenyl)- (9ci)HMDB
Methyl O-tolyl ketoneHMDB
O-AcetyltolueneHMDB
O-Methyl acetophenoneHMDB
O-MethylacetophenoneHMDB
Chemical FormulaC20H38O7S
Average Molecular Weight422.577
Monoisotopic Molecular Weight422.23382426
IUPAC Name1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid
Traditional NameDOSS
CAS Registry Number577-16-2
SMILES
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O
InChI Identifier
InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)
InChI KeyHNSDLXPSAYFUHK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Alkanesulfonic acid
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonic acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.004 g/LALOGPS
logP2.48ALOGPS
logP5.24ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-0.75ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area106.97 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity107.35 m³·mol⁻¹ChemAxon
Polarizability46.82 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-8589000000-ed1a8e482c548d0d69cbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-4593600000-64c1dcfdc735b5a9f1e2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-5962000000-72d6315c5b4c4451c27bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9300000000-e317d8e2bdacb7b017abJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-0951800000-03e7fe830c1ae9e90281JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2920000000-fae1819955dafa4e82ccJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-9710000000-0e19e547616c9ebf7be1JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009806
KNApSAcK IDNot Available
Chemspider ID10862
KEGG Compound IDC07874
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11339
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.