Identification

PhytoHub ID
PHUB001198
Name
Coumaric acid-4'-O-glucuronide
Synonyms
  • 4-Hydroxy-cinnamic acid-4-O-glucuronide
  • 4-Hydroxycinnamic acid glucuronide
  • trans-Coumaric acid glucuronide
CAS Number
Not Available
Average Mass
340.284
Monoisotopic Mass
340.079432095
Chemical Formula
C15H16O9
IUPAC Name
(2S,3S,4R,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
SOKJXEKPKWKYKR-LZJCFMAWSA-N
InChI Identifier
InChI=1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-3+/t10-,11+,12-,13+,15-/m1/s1
SMILES
O[C@H]1[C@H](OC2=CC=C(\C=C\C(O)=O)C=C2)O[C@@H]([C@@H](O)[C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.66e+00 g/l
LogS (ALOGPS)
-1.86
LogP (ALOGPS)
-0.20
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
153.75
Refractivity
77.0526
Polarizability
31.542269323330146
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686826761383319
pKa (strongest acidic)
3.1252299440024913
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Coumaric acid (p-)PolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Coumaric acid (p-) Coumaric acid-4'-O-glucuronideratplasmaC15H16O9340.079432095 Publications
Orange flavanones Coumaric acid-4'-O-glucuronidehumanurineC15H16O9340.079432095 Publications
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