(R)-Byakangelicinn 2'-(3-methylbutanoate) (CHEM032405)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:21:46 UTC
Update Date2016-11-09 01:19:27 UTC
Accession NumberCHEM032405
Identification
Common Name(R)-Byakangelicinn 2'-(3-methylbutanoate)
ClassSmall Molecule
Description(R)-Byakangelicinn 2'-(3-methylbutanoate) is found in fats and oils. (R)-Byakangelicinn 2'-(3-methylbutanoate) is a constituent of angelica (Angelica archangelica) root.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R)-Byakangelicinn 2'-(3-methylbutanoic acid)Generator
3-Hydroxy-1-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoic acidGenerator
Chemical FormulaC22H26O8
Average Molecular Mass418.437 g/mol
Monoisotopic Mass418.163 g/mol
CAS Registry NumberNot Available
IUPAC Name3-hydroxy-1-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoate
Traditional Name3-hydroxy-1-({4-methoxy-7-oxofuro[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoate
SMILESCOC1=C2C=CC(=O)OC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O)C2=C1C=CO2
InChI IdentifierInChI=1S/C22H26O8/c1-12(2)10-17(24)29-15(22(3,4)25)11-28-21-19-14(8-9-27-19)18(26-5)13-6-7-16(23)30-20(13)21/h6-9,12,15,25H,10-11H2,1-5H3
InChI KeyBMKRDVAEOSDNPJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct Parent5-methoxypsoralens
Alternative Parents
Substituents
  • 5-methoxypsoralen
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Tertiary alcohol
  • Furan
  • Carboxylic acid ester
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.039 g/LALOGPS
logP3.53ALOGPS
logP2.88ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.23ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area104.43 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity107.56 m³·mol⁻¹ChemAxon
Polarizability43.29 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9011100000-2ecc11de4087c73c9cf7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-053r-9411100000-a72cac9721cc28f5ab16Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-5025900000-1afb01587e18cc6b547bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ko-9113100000-35b102247b13dba81b1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-8192000000-271f69db21acfd974ae5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-3368900000-4d44d12315d7ca4b57e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1292000000-1f41810d84260cfb5699Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q0-4690000000-4c8a1f486fae49e2c8dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0104900000-a3a127daf1ecdd2a3941Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f8a-9571000000-8c71c7e44e989bb62ba8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3090000000-6c92925a43b32c0708c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0096000000-ea800e4153294fe1e38eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-9040000000-f158d500be53bcd5a106Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9062000000-3e5ad44e798a1be052b3Spectrum
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 IDHMDB0039068
FooDB IDFDB018567
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014737
ChEBI ID168843
PubChem Compound ID53495985
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.