Identification

PhytoHub ID
PHUB000518
Name
2,5-di-S-Glutathionyl caftaric acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
922.844
Monoisotopic Mass
922.184443816
Chemical Formula
C33H42N6O21S2
IUPAC Name
2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
InChI Key
GZSQKAREDMZRNC-LZCJLJQNSA-N
InChI Identifier
InChI=1S/C33H42N6O21S2/c34-13(30(52)53)2-4-18(40)38-15(28(50)36-8-20(42)43)10-61-17-7-12(1-6-22(46)60-26(33(58)59)25(49)32(56)57)27(24(48)23(17)47)62-11-16(29(51)37-9-21(44)45)39-19(41)5-3-14(35)31(54)55/h1,6-7,13-16,25-26,47-49H,2-5,8-11,34-35H2,(H,36,50)(H,37,51)(H,38,40)(H,39,41)(H,42,43)(H,44,45)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/b6-1+
SMILES
NC(CCC(=O)NC(CSC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=C1O)C(=O)NCC(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.65e-01 g/l
LogS (ALOGPS)
-3.75
LogP (ALOGPS)
-2.31
Hydrogen Acceptors
22
Hydrogen Donors
15
Rotatable Bond Count
29
Polar Surface Area
479.2299999999999
Refractivity
205.00910000000016
Polarizability
86.9190056758605
Formal Charge
0
Physiological Charge
-4
pKa (strongest basic)
9.613117142924935
pKa (strongest acidic)
1.3852627146320353
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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

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