precursor

Showing entry for 2,5-di-S-Glutathionyl caftaric acid

Identification

PhytoHub ID
PHUB000518
Name
2,5-di-S-Glutathionyl caftaric acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
922.84
Monoisotopic Mass
922.184444744
Chemical Formula
C33H42N6O21S2
IUPAC Name
2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]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
Similar Structures

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
86.91900567562591
Formal Charge
0
Physiological Charge
-4
pKa (strongest basic)
9.613117142924935
pKa (strongest acidic)
1.3852627146320355
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

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