(Q27125673)

trypanothione cation (English)

6 October 2016

chemical formula

C₂₇H₅₀N₉O₁₀S₂⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)[O-])[NH3+])C[NH2+]CCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)[O-])[NH3+]

1 reference

trypanothione cation (English)

6 October 2016

isomeric SMILES

C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]

1 reference

trypanothione cation (English)

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)/p+1/t16-,17-,18-,19-/m0/s1

6 October 2016

Identifiers

InChI

1 reference

trypanothione cation (English)

PHDOXVGRXXAYEB-VJANTYMQSA-O

6 October 2016

InChIKey

2 references

trypanothione cation (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2S,7R,26R,31S)-2,31-Diammonio-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,21,24,27-hexaaza-16-azoniadotriacontane-1,32-dioate (English)

6 October 2016

2 references

trypanothione cation (English)

matched by identifier from

6 October 2016

InChIKey

PHDOXVGRXXAYEB-VJANTYMQSA-O

ChEBI ID

58290

mapping relation type

2 references

trypanothione(1+) (English)