Np mrd loader

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Record Information
Version1.0
Created at2023-10-05 12:05:43 UTC
Updated at2023-10-05 12:06:53 UTC
NP-MRD IDNP0331917
Secondary Accession NumbersNone
Natural Product Identification
Common NameAbundisporin B
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H20O5
Average Mass268.3090 Da
Monoisotopic Mass268.13107 Da
IUPAC Name(1R,4aR,7S,8aR)-7-hydroxy-1,4a-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1,6-dicarboxylic acid
Traditional Name(1R,4aR,7S,8aR)-7-hydroxy-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@H](O)C(=C[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C14H20O5/c1-13-4-3-5-14(2,12(18)19)10(13)6-9(15)8(7-13)11(16)17/h7,9-10,15H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+,13+,14+/m0/s1
InChI KeyLEWOYCNKZHODMN-GZZJDILISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)Sherif_elsayedNot AvailableNot Available2023-10-05View Spectrum
FAILED_TO_DETECT NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)Sherif_elsayedNot AvailableNot Available2023-10-05View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP1.59ChemAxon
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.95 m³·mol⁻¹ChemAxon
Polarizability27.68 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available