Identification

PhytoHub ID
PHUB001430
Name
Sinapic acid O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
400.336
Monoisotopic Mass
400.100561464
Chemical Formula
C17H20O11
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
InChI Key
YAIVMBWMHPRYKU-IRBYPZPWNA-N
InChI Identifier
InChI=1/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/s2
SMILES
COC1=CC(\C=C\C(=O)O[[email protected]@H]2O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]2O)C(O)=O)=CC(OC)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
3.41e+00 g/l
LogS (ALOGPS)
-2.07
LogP (ALOGPS)
-0.01
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
172.21
Refractivity
90.26580000000001
Polarizability
38.37584970987436
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6869063364521284
pKa (strongest acidic)
3.1420615446523024
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Sinapic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Sinapic acid Sinapic acid O-glucuronideNot AvailableNot Availablehost metabolismC17H20O11400.100561464
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