Identification

PhytoHub ID
PHUB000524
Name
2-S-Glutathionyl caftaric acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
617.537
Monoisotopic Mass
617.116287899
Chemical Formula
C23H27N3O15S
IUPAC Name
2-{[(2E)-3-(2-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)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

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
56.59944700933338
Formal Charge
0
Physiological Charge
-3
pKa (strongest basic)
8.919995650342186
pKa (strongest acidic)
1.6684928784401194
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

Back