metabolite

Showing entry for 3'-Methoxyrosmarinic acid

Identification

PhytoHub ID
PHUB002740
Name
3'-Methoxyrosmarinic acid
Systematic Name
3'-Methoxyrosmarinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
374.345
Monoisotopic Mass
374.10016754
Chemical Formula
C19H18O8
IUPAC Name
(2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
InChI Key
GJNOIPOLHHJQQW-PFWMLDTASA-N
InChI Identifier
InChI=1S/C19H18O8/c1-26-16-6-3-12(9-15(16)22)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)14(21)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1
SMILES
COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.87e-02 g/l
LogS (ALOGPS)
-4.30
LogP (ALOGPS)
2.94
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
133.52
Refractivity
95.4324
Polarizability
36.35854290340106
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.886012523225265
pKa (strongest acidic)
3.1997019027916327
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Cinnamic acids

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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