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Chemical structure of STh

GC61489

STh

Also known as (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-4-methyl-30-(2-methylpropyl)-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

STh, an Escherichia coli heat-stable toxin, is a 19 amino acid polypeptide encompassing three disulfide bridges

ChemicalCAS118447-40-8MW2042.25FormulaC79H112N22O30S6
CAS number
118447-40-8
Molecular weight
2042.25
Formula
C79H112N22O30S6
InChIKey
ALQPDZQRJKSEQZ-MZBYGZHOSA-N
Catalogue number
GC61489
Brand
GLPBIO
Computed properties PubChem CID 168013072 · XLogP -11.9 · TPSA 998 Ų · H-bond donors 28
XLogP
-11.9
TPSA
998 Ų
H-bond donors
28
H-bond acceptors
37
Rotatable bonds
31
Heavy atoms
137

SMILES C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)CC(=O)N)CC(C)C)CCC(=O)O

Computed descriptors from PubChem (CID 168013072), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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