Identification

PhytoHub ID
PHUB001588
Name
Dihydrocaffeic acid-3-sulfate
Systematic Name
3-(4'-hydroxyphenyl)propanoic acid-3'-sulfate
Synonyms
  • 3-(4-hydroxyphenyl)propionic acid-3-sulfate
  • 3-(4-Hydroxyphenyl)propionic acid-3'-O-sulfate
  • dihydrocaffeic acid-3-sulfate
CAS Number
Not Available
Average Mass
262.23
Monoisotopic Mass
262.014723836
Chemical Formula
C9H10O7S
IUPAC Name
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid
InChI Key
MIMULQQHBAZGER-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)
SMILES
OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.15e+00 g/l
LogS (ALOGPS)
-2.09
LogP (ALOGPS)
-0.63
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
5
Polar Surface Area
121.13000000000001
Refractivity
55.92020000000001
Polarizability
23.03018923639295
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.413439904857457
pKa (strongest acidic)
-2.231573080921956
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
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
["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylpropanoic acids", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Caffeic acid Dihydrocaffeic acid-3-sulfatehumanplasmahost metabolismC9H10O7S262.014723836 Publications
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