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Showing Compound 3-O-Methylrosmarinic acid (FDB029825)

Record Information
Version1.0
Creation date2012-01-13 17:26:00 UTC
Update date2015-07-21 07:01:20 UTC
Primary IDFDB029825
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-O-Methylrosmarinic acid
Description3-O-Methylrosmarinic acid, also known as 3-O-methylrosmarinate, 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. Based on a literature review very few articles have been published on 3-O-Methylrosmarinic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP2.94ALOGPS
logP3.15ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity95.43 m³·mol⁻¹ChemAxon
Polarizability36.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H18O8
IUPAC name2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
InChI IdentifierInChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+
InChI KeyNFSDQICEPLDULQ-QPJJXVBHSA-N
Isomeric SMILESCOC1=C(O)C=CC(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1
Average Molecular Weight374.3414
Monoisotopic Molecular Weight374.100167552
Classification
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
  • Cinnamic acid ester
  • 3-phenylpropanoic-acid
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Catechol
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Fatty acid ester
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-O-Methylrosmarinic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-0900000000-510009c3655abdd8baceSpectrum
Predicted GC-MS3-O-Methylrosmarinic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-4142049000-355a9bcf9190182b8bfcSpectrum
Predicted GC-MS3-O-Methylrosmarinic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06vj-0905000000-ccd4e8a4ce1a62b90fac2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vt-0902000000-ed68c3637a7dfc126b932017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007a-1900000000-478799d5394574dd0d0a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-024l-0927000000-604501074ea9bd090ac42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0901000000-6bab94cd3c3cc22040052017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-0900000000-0911eb26e3635b5a937a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0917000000-dfd6080133383e4e6bb72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p2-0922000000-870a7481ec57a5a670902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-eaf83c9c0b59abe0d9102021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03mi-0519000000-f55edd75809bc343b07a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01w0-0914000000-525afe44ea644612bc682021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-0912000000-99125dbb343b2239711a2021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41667
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite ID931
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference