Np mrd loader

Record Information
Version2.0
Created at2021-01-06 06:16:11 UTC
Updated at2021-07-15 17:35:00 UTC
NP-MRD IDNP0020940
Secondary Accession NumbersNone
Natural Product Identification
Common NameStyrolide A
Provided ByNPAtlasNPAtlas Logo
Description Styrolide A is found in Pseudomonas and Pseudomonas fluorescens. Styrolide A was first documented in 2020 (PMID: 31880848). Based on a literature review very few articles have been published on (5R)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methyl-2,5-dihydrofuran-2-one.
Structure
Data?1624572010
SynonymsNot Available
Chemical FormulaC13H12O3
Average Mass216.2360 Da
Monoisotopic Mass216.07864 Da
IUPAC Name(5R)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methyl-2,5-dihydrofuran-2-one
Traditional Name(5R)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methyl-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
C[C@H]1OC(=O)C(\C=C\C2=CC=C(O)C=C2)=C1
InChI Identifier
InChI=1S/C13H12O3/c1-9-8-11(13(15)16-9)5-2-10-3-6-12(14)7-4-10/h2-9,14H,1H3/b5-2+/t9-/m1/s1
InChI KeyHWHLENXKTHBBOW-OSOUNJMWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
PseudomonasNPAtlas
Pseudomonas fluorescensLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.78ALOGPS
logP2.79ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.42 m³·mol⁻¹ChemAxon
Polarizability23.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028534
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684636
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Klapper M, Schlabach K, Paschold A, Zhang S, Chowdhury S, Menzel KD, Rosenbaum MA, Stallforth P: Biosynthesis of Pseudomonas-Derived Butenolides. Angew Chem Int Ed Engl. 2020 Mar 27;59(14):5607-5610. doi: 10.1002/anie.201914154. Epub 2020 Jan 29. [PubMed:31880848 ]