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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:27:47 UTC
Update Date2019-07-23 06:16:26 UTC
HMDB IDHMDB0034585
Secondary Accession Numbers
  • HMDB34585
Metabolite Identification
Common NameSchizotenuin F
DescriptionSchizotenuin F is found in herbs and spices. Schizotenuin F is a constituent of Salvia officinalis (sage)
Structure
Data?1563862586
Synonyms
ValueSource
Methyl melitrate aHMDB
Chemical FormulaC28H24O12
Average Molecular Weight552.483
Monoisotopic Molecular Weight552.126776232
IUPAC Name3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
Traditional Name3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
CAS Registry Number127498-36-6
SMILES
COC(=O)C(\OC1=C(O)C=C(\C=C\C(=O)OC(CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1)=C\C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-
InChI KeyJRSJLGASDWZQGF-ILWOKKNDSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpyruvic acid derivatives
Direct ParentPhenylpyruvic acid derivatives
Alternative Parents
Substituents
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Enol-phenylpyruvate
  • Cinnamic acid ester
  • Phenoxyacetate
  • 3-phenylpropanoic-acid
  • Tricarboxylic acid or derivatives
  • Phenoxy compound
  • Catechol
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acid ester
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 Solubility0.0055 g/LALOGPS
logP4.07ALOGPS
logP4.53ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area200.28 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity140.93 m³·mol⁻¹ChemAxon
Polarizability53.54 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-00di-1903010000-13690b67a941258853bfJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-006x-9830305000-5676cae218c80bf8783fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-11c9-0805090000-8121126704bc47c03410JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06z1-0902010000-31cec73bd89d85957d07JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-008i-0900000000-4d3a9fd71d20857aa695JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0906180000-f381a19d480d4fff3c86JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00bi-0918010000-b9d5bef3bd36b0c8ad87JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0902000000-1a8b8fe6cf8451f3dd8bJSpectraViewer | 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 IDFDB013101
KNApSAcK IDNot Available
Chemspider ID8523023
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10347565
PDB IDNot Available
ChEBI IDNot Available
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.. .