Np mrd loader

Record Information
Version2.0
Created at2024-01-16 12:00:38 UTC
Updated at2024-09-03 04:18:59 UTC
NP-MRD IDNP0332372
Natural Product DOIhttps://doi.org/10.57994/1589
Secondary Accession NumbersNone
Natural Product Identification
Common NameParaphaeolactone A2
DescriptionParaphaeolactone A2 belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on Paraphaeolactone A2.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H12O4
Average Mass196.2020 Da
Monoisotopic Mass196.07356 Da
IUPAC Name(1R,2R,3R,6R,8S)-6,8-dihydroxy-3-methyl-10-oxatricyclo[4.4.0.0^{2,8}]dec-4-en-9-one
Traditional Name(1R,2R,3R,6R,8S)-6,8-dihydroxy-3-methyl-10-oxatricyclo[4.4.0.0^{2,8}]dec-4-en-9-one
CAS Registry NumberNot Available
SMILES
C[C@@H]1C=C[C@]2(O)C[C@]3(O)[C@H]1[C@H]2OC3=O
InChI Identifier
InChI=1S/C10H12O4/c1-5-2-3-9(12)4-10(13)6(5)7(9)14-8(10)11/h2-3,5-7,12-13H,4H2,1H3/t5-,6-,7-,9+,10+/m1/s1
InChI KeyABSLWUOGLRWJMG-CYZASJMISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)h23ga206@hirosaki-u.ac.jpHirosaki universityryuhi kanehara2024-01-16View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)h23ga206@hirosaki-u.ac.jpHirosaki universityryuhi kanehara2024-01-16View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)h23ga206@hirosaki-u.ac.jpHirosaki universityryuhi kanehara2024-01-16View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)h23ga206@hirosaki-u.ac.jpHirosaki universityryuhi kanehara2024-01-16View Spectrum
HMQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)h23ga206@hirosaki-u.ac.jpHirosaki universityryuhi kanehara2024-01-16View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)h23ga206@hirosaki-u.ac.jpHirosaki universityryuhi kanehara2024-01-16View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Fatty acid ester
  • Delta valerolactone
  • Fatty acyl
  • Oxane
  • Monosaccharide
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Tertiary alcohol
  • Cyclic alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP-0.5ChemAxon
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.54 m³·mol⁻¹ChemAxon
Polarizability18.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References