Identification

PhytoHub ID
PHUB001917
Name
caffeic acid-4'-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
356.283
Monoisotopic Mass
356.074346715
Chemical Formula
C15H16O10
IUPAC Name
6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
LTGOIJNQWZWJRF-DUXPYHPUSA-N
InChI Identifier
InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+
SMILES
OC1C(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)OC(C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.10e+00 g/l
LogS (ALOGPS)
-1.77
LogP (ALOGPS)
0.71
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
173.98
Refractivity
79.03349999999999
Polarizability
32.75750715155466
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686827975281513
pKa (strongest acidic)
2.8539449014272864
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

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

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Caffeic acid caffeic acid-4'-O-glucuronideratNot AvailableC15H16O10356.074346715 Publications
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