Melitric acid B (CHEM033833)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:28:00 UTC
Update Date2016-11-09 01:21:00 UTC
Accession NumberCHEM033833
Identification
Common NameMelitric acid B
ClassSmall Molecule
DescriptionMelitric acid B is found in herbs and spices. Melitric acid B is a constituent of Melissa officinalis (lemon balm).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Melitrate bGenerator
3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoateHMDB
Chemical FormulaC27H20O11
Average Molecular Mass520.441 g/mol
Monoisotopic Mass520.101 g/mol
CAS Registry Number153765-46-9
IUPAC Name3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid
Traditional Name3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid
SMILESOC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1
InChI IdentifierInChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-
InChI KeyQKDZPQYDQYXJCV-YIZZYABDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Coumaric acid or derivatives
  • 3-phenylpropanoic-acid
  • Benzo-1,4-dioxane
  • Benzodioxane
  • Tricarboxylic acid or derivatives
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Para-dioxin
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0056 g/LALOGPS
logP3.99ALOGPS
logP4.52ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area180.05 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132.67 m³·mol⁻¹ChemAxon
Polarizability50.81 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1729100000-932d6c506ecb63a7910aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-7539012000-ec1b4c39c053a3eee9f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-0719050000-ba16facf35ccc49427f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008a-0922310000-7d14c1d19d6e0c62bf55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0900000000-3710547d6e924fe1b48fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-0935570000-9ec557b2efcf794849b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ya-0924100000-cb413daafd7592fc3669Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0910000000-6071748e54a32bf6d55cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0401920000-6d51f2af0a7b61c42c77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-1943110000-ea03ca02b997b4b92bbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-1493200000-88d2a459dacd5911a220Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009140000-04e630b81061eed0193eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0519210000-290fde0abedc3936ae65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-2889200000-70aebd1b6b6550dd6046Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040680
FooDB IDFDB020478
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015000
ChEBI IDNot Available
PubChem Compound ID131752903
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.