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 Online Resources

No spectra information available

Food Sources

NameGroup
Roman camomileHerbs and Spices PublicationsShow

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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