metabolite

Showing entry for 3,4'-Dimethoxyrosmarinic acid

Identification

PhytoHub ID
PHUB002735
Name
3,4'-Dimethoxyrosmarinic acid
Systematic Name
3,4'-Dimethoxy rosmarinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
388.372
Monoisotopic Mass
388.115817604
Chemical Formula
C20H20O8
IUPAC Name
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid
InChI Key
DSXOFGURDWYPDP-MOTZXUDYSA-N
InChI Identifier
InChI=1S/C20H20O8/c1-26-16-9-12(3-6-14(16)21)5-8-19(23)28-18(20(24)25)11-13-4-7-15(22)17(10-13)27-2/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+/t18-/m0/s1
SMILES
COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.89e-02 g/l
LogS (ALOGPS)
-4.13
LogP (ALOGPS)
3.02
Hydrogen Acceptors
7
Hydrogen Donors
3
Rotatable Bond Count
9
Polar Surface Area
122.52000000000001
Refractivity
99.91470000000001
Polarizability
38.54674104993474
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.589606171606146
pKa (strongest acidic)
3.194096885345104
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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