Identification

PhytoHub ID
PHUB001926
Name
m-coumaric acid 3-O-sulfate
Synonyms
  • 3-Hydroxycinnamic acid 3-O-sulfate
  • 3-Hydroxycinnamic acid 3-O-sulphate
CAS Number
Not Available
Average Mass
228.22
Monoisotopic Mass
228.009244532
Chemical Formula
C9H8O5S
IUPAC Name
Not Available
InChI Key
PEEBPYSZRJLMPA-SNAWJCMRSA-N
InChI Identifier
InChI=1S/C9H8O5S/c10-9(11)5-4-7-2-1-3-8(6-7)15(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+
SMILES
OC(=O)\C=C\C1=CC(=CC=C1)S(O)(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
91.67
Refractivity
53.68240000000001
Polarizability
20.98780821961929
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
-2.2327245368852227
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Rosmarinic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Rosmarinic acid m-coumaric acid 3-O-sulfateratplasma, urineC9H8O5S228.009244532 Publications
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