Identification

PhytoHub ID
PHUB001436
Name
Dihydroferulic acid-4'-sulfate
Systematic Name
3-(3'-methoxyphenyl)propanoic acid-4'-sulfate
Synonyms
  • 3-(3-methoxyphenyl)propanoic acid-4-sulfate
  • 3-(3-Methoxyphenyl)propionic acid-4'-sulfate
  • Dihydroferulic acid-4-O-sulfate
  • dihydroferulic acid-4-sulfate
CAS Number
Not Available
Average Mass
276.26
Monoisotopic Mass
276.0303739
Chemical Formula
C10H12O7S
IUPAC Name
3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid
InChI Key
UMCDODPBPQMWQP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)
SMILES
COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.81e-01 g/l
LogS (ALOGPS)
-2.68
LogP (ALOGPS)
-0.55
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
110.13000000000001
Refractivity
60.40250000000001
Polarizability
25.133654707515255
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.918530632378048
pKa (strongest acidic)
-2.181845359710304
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Coffee hydroxycinnamatesPolyphenolsFlavonoidsHydroxycinnamic acidsShow Precursor
Caffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organic sulfuric acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Arylsulfates
Direct Parent Name
Phenylsulfates
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylpropanoic acids", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["3-phenylpropanoic-acid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Coffee hydroxycinnamates Dihydroferulic acid-4'-sulfatehumanplasmahost metabolismC10H12O7S276.0303739 Publications
Caffeic acid Dihydroferulic acid-4'-sulfatehumanplasmahost metabolismC10H12O7S276.0303739 Publications
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