trypanothione (CHEBI:17842)

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CHEBI:17842 - trypanothione

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ChEBI Name	trypanothione

ChEBI ID	CHEBI:17842

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:12620, CHEBI:42644, CHEBI:9764, CHEBI:18190, CHEBI:15272, CHEBI:15034, CHEBI:27160, CHEBI:26528, CHEBI:12621

Supplier Information	ZINC000008217540

Download	Molfile XML SDF

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Molfile

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M END): 20 ms

reading 97 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

97 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C27H49N9O10S2

Net Charge

Average Mass

723.86462

Monoisotopic Mass

723.30438

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

SMILES

N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O

ChEBI Ontology
Outgoing	trypanothione (CHEBI:17842) has functional parent spermidine (CHEBI:16610) trypanothione (CHEBI:17842) is a glutathione derivative (CHEBI:24337) trypanothione (CHEBI:17842) is conjugate base of trypanothione(1+) (CHEBI:58290)

Incoming	trypanothione disulfide (CHEBI:35490) has functional parent trypanothione (CHEBI:17842) trypanothione(1+) (CHEBI:58290) is conjugate acid of trypanothione (CHEBI:17842)

IUPAC 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	Sources
(2S,7R,26R,31S)-2,31-diamino-7,26-bis(mercaptomethyl)-5,8,11,22,25,28-hexaoxo-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid	IUPAC
BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE	PDBeChem
N1,N8-Bis(gamma-L-glutamyl-L-cysteinyl-glycyl)spermidine	KEGG COMPOUND
N1,N8-Bis(glutathionyl)spermidine	KEGG COMPOUND
N1,N8-Bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine	KEGG COMPOUND
N1,N8-Bis-(glutathionyl)spermidine	KEGG COMPOUND
Reduced trypanothione	KEGG COMPOUND
Trypanothion	ChEBI
Trypanothione	KEGG COMPOUND
TSH	KEGG COMPOUND

Manual Xrefs	Databases
C02090	KEGG COMPOUND
DB03470	DrugBank
GCG	PDBeChem
View more database links

Registry Numbers	Types	Sources
6559471	Beilstein Registry Number	Beilstein
96304-42-6	CAS Registry Number	KEGG COMPOUND

Last Modified

28 July 2014

CHEBI:17842 - trypanothione

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