metabolite

Showing entry for 3,4'-Dimethoxyrosmarinic acid-3'-sulfate

Identification

PhytoHub ID
PHUB002747
Name
3,4'-Dimethoxyrosmarinic acid-3'-sulfate
Systematic Name
3,4'-Dimethoxyrosmarinic acid-3'-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
468.43
Monoisotopic Mass
468.072632638
Chemical Formula
C20H20O11S
IUPAC Name
(2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid
InChI Key
HJLLKXGWNXNMGO-MOTZXUDYSA-N
InChI Identifier
InChI=1S/C20H20O11S/c1-28-16-9-12(3-6-14(16)21)5-8-19(22)30-18(20(23)24)11-13-4-7-15(17(10-13)29-2)31-32(25,26)27/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1
SMILES
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.22e-02 g/l
LogS (ALOGPS)
-3.95
LogP (ALOGPS)
0.78
Hydrogen Acceptors
9
Hydrogen Donors
3
Rotatable Bond Count
11
Polar Surface Area
165.89
Refractivity
109.90649999999998
Polarizability
43.702919198638966
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.603555291286338
pKa (strongest acidic)
-2.2327751434335137
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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