Np mrd loader

Record Information
Version2.0
Created at2024-09-09 23:40:23 UTC
Updated at2024-09-09 23:40:23 UTC
NP-MRD IDNP0334437
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-Dihydroxycinnamic acid sulfate
DescriptionNULL
Structure
Thumb
Synonyms
ValueSource
3,5-Dihydroxycinnamate sulfateGenerator
3,5-Dihydroxycinnamate sulphateGenerator
3,5-Dihydroxycinnamic acid sulfuric acidGenerator
3,5-Dihydroxycinnamic acid sulphuric acidGenerator
(2E)-3-[3-Hydroxy-5-(sulfooxy)phenyl]prop-2-enoateGenerator
(2E)-3-[3-Hydroxy-5-(sulphooxy)phenyl]prop-2-enoateGenerator
(2E)-3-[3-Hydroxy-5-(sulphooxy)phenyl]prop-2-enoic acidGenerator
Chemical FormulaC9H8O7S
Average Mass260.2200 Da
Monoisotopic Mass259.99907 Da
IUPAC Name(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid
Traditional Name(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+
InChI KeyKTPBHOMURDURSV-OWOJBTEDSA-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-0.4ALOGPS
logP1.05ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.01 m³·mol⁻¹ChemAxon
Polarizability22.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240449
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093624
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