Identification

PhytoHub ID
PHUB001069
Name
3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid
Synonyms
  • 3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CAS Number
Not Available
Average Mass
212.201
Monoisotopic Mass
212.068473486
Chemical Formula
C10H12O5
IUPAC Name
3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
InChI Key
JEXBTMWMYGBBHO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O5/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,11-12H,5H2,1H3,(H,13,14)
SMILES
COC1=C(O)C=C(C=C1)C(O)CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.51e+00 g/l
LogS (ALOGPS)
-1.78
LogP (ALOGPS)
0.95
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
86.99000000000001
Refractivity
51.772200000000005
Polarizability
20.7289499905161
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.1589983436052096
pKa (strongest acidic)
3.740561928358517
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Precursor Taxonomy

PrecursorFamilyClassSub-class
HesperidinPolyphenolsFlavonoidsFlavanonesShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
HesperidinGrapefruit juiceBeverages, Non-alcoholic PublicationsShow
HesperidinOrange juiceBeverages, Non-alcoholic PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Hesperidin 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acidhumanurine (major)C10H12O5212.068473486 Publications
Orange flavanones 3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acidhumanurineC10H12O5212.068473486 Publications
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