(R)-Heraclenol 2'-(3-methyl-2-butenoate) (CHEM032395)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:21:22 UTC
Update Date2016-11-09 01:19:27 UTC
Accession NumberCHEM032395
Identification
Common Name(R)-Heraclenol 2'-(3-methyl-2-butenoate)
ClassSmall Molecule
Description(R)-Heraclenol 2'-(3-methyl-2-butenoate) is found in fats and oils. (R)-Heraclenol 2'-(3-methyl-2-butenoate) is a constituent of Angelica archangelica (angelica).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R)-Heraclenol 2'-(3-methyl-2-butenoic acid)Generator
3-Hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbut-2-enoic acidGenerator
Chemical FormulaC21H22O7
Average Molecular Mass386.395 g/mol
Monoisotopic Mass386.137 g/mol
CAS Registry NumberNot Available
IUPAC Name3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbut-2-enoate
Traditional Name3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)C(C)(C)O
InChI IdentifierInChI=1S/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3
InChI KeyYFMSPAAEUUQLDI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentPsoralens
Alternative Parents
Substituents
  • Psoralen
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Alkyl aryl ether
  • Fatty acid ester
  • Pyranone
  • Fatty acyl
  • Pyran
  • Benzenoid
  • Tertiary alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Furan
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • 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
logP3.13ALOGPS
logP3.22ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.23ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area95.2 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity101.92 m³·mol⁻¹ChemAxon
Polarizability39.61 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-9101000000-a8fc860cbcc48fa4617dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9610100000-9e7b6570218445b99074Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-3039000000-91bbd97d0fa8a67de43cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9132000000-41293de2efbb3e7dd3c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-7490000000-c1360936b8869699d2e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-2049000000-1af58b744a5d63516441Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2392000000-83e03775569dab61c807Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4940000000-df5c8d3b07e7c024fadcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0092000000-27810d94210a5dc2e6f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zg3-9140000000-a85986e6270593cfcf89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9220000000-ff173073ec7e35b370dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0094000000-6a8c5a0f98fd7298c731Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9661000000-3eea7ae35ad994131271Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-5690000000-1f5537d05c09c2d623d2Spectrum
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 IDHMDB0039058
FooDB IDFDB018556
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014731
ChEBI ID175918
PubChem Compound ID78173139
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.