metabolite

Showing entry for 3-Methoxyrosmarinic acid-4-sulfate

Identification

PhytoHub ID
PHUB002757
Name
3-Methoxyrosmarinic acid-4-sulfate
Systematic Name
3-Methoxyrosmarinic acid-4-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
454.4
Monoisotopic Mass
454.056982574
Chemical Formula
C19H18O11S
IUPAC Name
(2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid
InChI Key
JBUIGLBRBPAOME-PFWMLDTASA-N
InChI Identifier
InChI=1S/C19H18O11S/c1-28-16-9-11(3-6-15(16)30-31(25,26)27)4-7-18(22)29-17(19(23)24)10-12-2-5-13(20)14(21)8-12/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1
SMILES
COC1=C(OS(O)(=O)=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)
1.02e-01 g/l
LogS (ALOGPS)
-3.65
LogP (ALOGPS)
0.81
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
10
Polar Surface Area
176.89
Refractivity
105.42419999999997
Polarizability
42.01450321831375
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.915282067536541
pKa (strongest acidic)
-2.247062622696015
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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