metabolite

Showing entry for 3'-Methoxyrosmarinic acid-4-glucuronide

Identification

PhytoHub ID
PHUB002723
Name
3'-Methoxyrosmarinic acid-4-glucuronide
Systematic Name
3'-Methoxyrosmarinic acid-4-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
550.469
Monoisotopic Mass
550.132255517
Chemical Formula
C25H26O14
IUPAC Name
(2S,3S,4S,5R,6S)-6-{4-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
VPQLDWHANFUEGK-UKWNDTRWSA-N
InChI Identifier
InChI=1S/C25H26O14/c1-36-15-5-3-12(9-13(15)26)10-17(23(32)33)37-18(28)7-4-11-2-6-16(14(27)8-11)38-25-21(31)19(29)20(30)22(39-25)24(34)35/h2-9,17,19-22,25-27,29-31H,10H2,1H3,(H,32,33)(H,34,35)/b7-4+/t17-,19-,20-,21+,22-,25+/m0/s1
SMILES
COC1=C(O)C=C(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.05e-01 g/l
LogS (ALOGPS)
-3.26
LogP (ALOGPS)
1.92
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
11
Polar Surface Area
229.73999999999995
Refractivity
127.4442
Polarizability
52.008626426787785
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686827975281513
pKa (strongest acidic)
2.8177712380950775
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

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

Back