metabolite

Showing entry for 3-Methoxyrosmarinic acid

Identification

PhytoHub ID
PHUB002738
Name
3-Methoxyrosmarinic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
374.345
Monoisotopic Mass
374.10016754
Chemical Formula
C19H18O8
IUPAC Name
(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid
InChI Key
OEJOTRCRBCKZAL-PFWMLDTASA-N
InChI Identifier
InChI=1S/C19H18O8/c1-26-16-9-11(2-6-14(16)21)4-7-18(23)27-17(19(24)25)10-12-3-5-13(20)15(22)8-12/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1
SMILES
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.84e-02 g/l
LogS (ALOGPS)
-4.31
LogP (ALOGPS)
2.93
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
133.52
Refractivity
95.4324
Polarizability
36.3662332335939
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.889055147591282
pKa (strongest acidic)
3.1254914209323803
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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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