RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160415
RefMet name	Trypanothione
Systematic name	(2S,7R,26R,31S)-2,31-diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid
Synonyms	PubChem Synonyms
Exact mass	723.304385 (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	C27H49N9O10S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51062 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48 )36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,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 )/t16-,17-,18-,19-/m0/s1
InChIKey	PHDOXVGRXXAYEB-VJANTYMQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)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 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
External Links
Pubchem CID	449517
ChEBI ID	17842
KEGG ID	C02090
HMDB ID	HMDB0060520
EPA CompTox	DTXCID60225252
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

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

Pathway ID	Human Pathway	# of reactions
hsa00480	Glutathione metabolism	1