precursor

Showing entry for Anthenobilic acid

Identification

PhytoHub ID
PHUB002708
Name
Anthenobilic acid
Systematic Name
2,3-dihydroxy-trans-cinnamic acid
Synonyms
Not Available
CAS Number
31082-90-3
Average Mass
180.159
Monoisotopic Mass
180.042258738
Chemical Formula
C9H8O4
IUPAC Name
(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid
InChI Key
SIUKXCMDYPYCLH-SNAWJCMRSA-N
InChI Identifier
InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+
SMILES
OC(=O)\C=C\C1=C(O)C(O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.66e+00 g/l
LogS (ALOGPS)
-2.04
LogP (ALOGPS)
1.66
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
77.76
Refractivity
47.0217
Polarizability
17.206795211569627
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.301002878847683
pKa (strongest acidic)
3.482416775205874
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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