metabolite

Showing entry for Rosmarinic acid-3'-glucuronide

Identification

PhytoHub ID
PHUB002715
Name
Rosmarinic acid-3'-glucuronide
Systematic Name
Rosmarinic acid-3'-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
536.442
Monoisotopic Mass
536.116605453
Chemical Formula
C24H24O14
IUPAC Name
(6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
MDPBOLJGKVBHNB-YLJHFLKJSA-N
InChI Identifier
InChI=1S/C24H24O14/c25-12-4-1-10(7-13(12)26)3-6-17(28)36-16(22(32)33)9-11-2-5-15(14(27)8-11)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18?,19?,20?,21?,24+/m0/s1
SMILES
OC1C(O)[C@H](OC2=C(O)C=C(C[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)=O)C=C2)OC(C1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.54e-01 g/l
LogS (ALOGPS)
-2.99
LogP (ALOGPS)
1.94
Hydrogen Acceptors
13
Hydrogen Donors
8
Rotatable Bond Count
10
Polar Surface Area
240.73999999999995
Refractivity
122.96189999999997
Polarizability
49.873981147632946
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.7319986699562695
pKa (strongest acidic)
2.7505740606748135
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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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