precursor

Showing entry for 2-S-Glutathionyl caftaric acid

Identification

PhytoHub ID
PHUB000524
Name
2-S-Glutathionyl caftaric acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
617.54
Monoisotopic Mass
617.116288355
Chemical Formula
C23H27N3O15S
IUPAC Name
2-{[(2E)-3-(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
InChI Key
FRUUTAANUZUTPG-QHHAFSJGSA-N
InChI Identifier
InChI=1S/C23H27N3O15S/c24-10(21(35)36)3-5-13(28)26-11(20(34)25-7-14(29)30)8-42-19-9(1-4-12(27)16(19)32)2-6-15(31)41-18(23(39)40)17(33)22(37)38/h1-2,4,6,10-11,17-18,27,32-33H,3,5,7-8,24H2,(H,25,34)(H,26,28)(H,29,30)(H,35,36)(H,37,38)(H,39,40)/b6-2+
SMILES
NC(CCC(=O)NC(CSC1=C(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)C=CC(O)=C1O)C(=O)NCC(O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.91e-01 g/l
LogS (ALOGPS)
-3.33
LogP (ALOGPS)
-1.13
Hydrogen Acceptors
15
Hydrogen Donors
10
Rotatable Bond Count
18
Polar Surface Area
320.40999999999997
Refractivity
137.376
Polarizability
56.599446997243206
Formal Charge
0
Physiological Charge
-3
pKa (strongest basic)
8.919995650342184
pKa (strongest acidic)
1.6684928784401194
Number of Rings
1
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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