Physalin H (CHEM028208)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:17:41 UTC
Update Date2016-11-09 01:18:38 UTC
Accession NumberCHEM028208
Identification
Common NamePhysalin H
ClassSmall Molecule
DescriptionThe acetate ester of 2-phenylethanol.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Phenethyl acetateChEBI
Acetic acid beta-phenylethyl esterChEBI
Acetic acid, 2-phenylethyl esterChEBI
Acetic acid, phenethyl esterChEBI
Benzylcarbinyl acetateChEBI
beta-Phenethyl acetateChEBI
beta-Phenylethyl acetateChEBI
Phenethyl alcohol, acetateChEBI
2-Phenethyl acetic acidGenerator
Acetate b-phenylethyl esterGenerator
Acetate beta-phenylethyl esterGenerator
Acetate β-phenylethyl esterGenerator
Acetic acid b-phenylethyl esterGenerator
Acetic acid β-phenylethyl esterGenerator
Acetate, 2-phenylethyl esterGenerator
Acetate, phenethyl esterGenerator
Benzylcarbinyl acetic acidGenerator
b-Phenethyl acetateGenerator
b-Phenethyl acetic acidGenerator
beta-Phenethyl acetic acidGenerator
Β-phenethyl acetateGenerator
Β-phenethyl acetic acidGenerator
b-Phenylethyl acetateGenerator
b-Phenylethyl acetic acidGenerator
beta-Phenylethyl acetic acidGenerator
Β-phenylethyl acetateGenerator
Β-phenylethyl acetic acidGenerator
Phenethyl alcohol, acetic acidGenerator
2-Phenylethyl acetic acidGenerator
2-Phenylethyl acetate, 9ciHMDB
Acetic acid beta -phenylethyl esterHMDB
beta -Phenethyl acetateHMDB
beta -Phenylethyl acetateHMDB
Ethanol, 2-phenyl-, acetateHMDB
FEMA 2857HMDB
Phenethyl acetateHMDB
Phenylethyl acetateHMDB
Phenylethyl acetate-betaHMDB
6,7-Dehydrophysalin HMeSH, HMDB
6-Deoxyphysalin HMeSH, HMDB
Physalin HMeSH
Chemical FormulaC28H31ClO10
Average Molecular Mass562.993 g/mol
Monoisotopic Mass562.161 g/mol
CAS Registry Number70241-09-7
IUPAC Name14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone
Traditional Name14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone
SMILESCC12OC(=O)C3(O)CCC4C(CC(O)C5(Cl)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5
InChI IdentifierInChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3
InChI KeyYNEPXUIPALKHAU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.75 g/LALOGPS
logP1.56ALOGPS
logP2.11ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.68ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area145.66 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity130.79 m³·mol⁻¹ChemAxon
Polarizability53.53 ųChemAxon
Number of Rings8ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00pi-9042010000-b86529c836a24120e486Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-014i-9010311000-c3c9ddce5fdc80fe72d1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("Physalin H,1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0000090000-1382d3502308011441bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r2-1011090000-b5de7eab5b1eb79b8c0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-6934280000-25b36534656930bbb046Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-f088d244208c9a1c1866Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0296-0000190000-cc68d597c2a2a9b18614Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090410000-742b3342ef0b4df975cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-dc5132cebe4b4b7d285fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-0000290000-a3fa11ef5fb6bd5aa49eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-7987580000-8c7e08f860d7bea2dcbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-d7ea36f66254bdf0a2dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-3000090000-dde7ce7e5da909b0dc19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-2000490000-4b391c4b7767a09e7bd2Spectrum
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 IDHMDB0033945
FooDB IDFDB012153
Phenol Explorer IDNot Available
KNApSAcK IDC00035015
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21105987
ChEBI ID31988
PubChem Compound ID7654
Kegg Compound IDC12303
YMDB IDYMDB00574
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25664918
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25886016
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.