Identification

PhytoHub ID
PHUB001916
Name
caffeic acid-3'-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-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
BSOMSDFTZKNUHY-DUXPYHPUNA-N
InChI Identifier
InChI=1/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(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=CC(\C=C\C(O)=O)=C2)OC(C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.29e+00 g/l
LogS (ALOGPS)
-1.75
LogP (ALOGPS)
0.69
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
173.98
Refractivity
79.03349999999999
Polarizability
32.404161214709006
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279771414696
pKa (strongest acidic)
2.8794562240175425
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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Caffeic acid caffeic acid-3'-O-glucuronideratNot AvailableNot AvailableC15H16O10356.074346715 Publications
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