Np mrd loader

Record Information
Version2.0
Created at2024-09-12 10:53:00 UTC
Updated at2024-09-12 10:53:00 UTC
NP-MRD IDNP0341787
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide
Description 5-(4’-Hydroxyphenyl)-γ-valerolactone 4'-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
(2S,4S,6S)-3,4,5-Trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylateGenerator
Chemical FormulaC17H20O9
Average Mass368.3380 Da
Monoisotopic Mass368.11073 Da
IUPAC Name(2S,4S,6S)-3,4,5-trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid
Traditional Name(2S,4S,6S)-3,4,5-trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1
InChI Identifier
InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10?,12-,13?,14?,15-,17+/m0/s1
InChI KeyFTDMUGVYLIJMHW-JLBGVFTDSA-N
Experimental Spectra
Not Available
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
logP-0.29ALOGPS
logP-0.029ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.34 m³·mol⁻¹ChemAxon
Polarizability35.28 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240475
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093663
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 ReferencesNot Available