RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136909
RefMet name	Trypanothione disulfide
Systematic name	(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosane-4,23-diyl]diimino}bis(2-amino-5-oxopentanoic acid)
Synonyms	PubChem Synonyms
Exact mass	721.288735 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C27H47N9O10S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52126 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8 -1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t 16-,17-,18-,19-/m0/s1
InChIKey	LZMSXDHGHZKXJD-VJANTYMQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Trypanothione disulfide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Trypanothione disulfide
External Links
Pubchem CID	115098
ChEBI ID	35490
KEGG ID	C03170
HMDB ID	HMDB0060521
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Trypanothione disulfide

Rxn ID	KEGG Reaction	Enzyme
R08364	2'-Deoxyribonucleoside diphosphate + Trypanothione disulfide + H2O <=> Ribonucleoside diphosphate + Trypanothione	2'-deoxyribonucleoside-diphosphate:trypanothione-disulfide 2'-oxidoreductase

Table of KEGG human pathways containing Trypanothione disulfide

Pathway ID	Human Pathway	# of reactions
hsa00480	Glutathione metabolism	1