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Chemical structure of Enterotoxin STp (E· coli)

GA21425

Enterotoxin STp (E· coli)

Also known as (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-21-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4,44-dimethyl-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

Enterotoxigenic E·coli are able to produce several toxic peptides which may cause acute diarrhea in humans and domestic animals· The E·coli heat-stable enterotoxin STp is syntheszied in vivo as a 72 amino acid precursor consisting of pre-, pro-, and mature region· Mature STp is composed of 18 amino acids containing three intramolecular disulfide bonds, which seem to be important for the correct conformation of the biologically active structure

ChemicalCAS115474-04-9MW1972.28FormulaC81H110N20O26S6
CAS number
115474-04-9
Molecular weight
1972.28
Formula
C81H110N20O26S6
Solubility
Soluble in DMSO
InChIKey
NFQIKRCUENCODK-MSQIXQTMSA-N
Catalogue number
GA21425
Brand
GLPBIO
Computed properties PubChem CID 92043190 · XLogP -7 · TPSA 885 Ų · H-bond donors 24
XLogP
-7
TPSA
885 Ų
H-bond donors
24
H-bond acceptors
33
Rotatable bonds
27
Heavy atoms
133

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)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](CC6=CC=CC=C6)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N1)CC(=O)N)CC(C)C)CCC(=O)O

Computed descriptors from PubChem (CID 92043190), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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