115271-76-6 Purity
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Specification
The molecular formula of Enterotoxin STp (E. coli) is C81H110N20O26S6.
The synonyms for Enterotoxin STp (E. coli) are 115474-04-9, ENTEROTOXIN STP (E COLI), and Enterotoxin stp(e coli).
The molecular weight of Enterotoxin STp (E. coli) is 1972.3 g/mol.
Enterotoxin STp (E. coli) was created on November 11, 2015.
Enterotoxin STp (E. coli) was last modified on December 30, 2023.
The IUPAC name of Enterotoxin STp (E. coli) is (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-(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[22.22.4.2 16,33 .0 7,11 ]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
The InChI of Enterotoxin STp (E. coli) is InChI=1S/C81H110N20O26S6/c1-37(2)24-48-69(114)96-57-35-130-128-31-53(73(118)94-52(81(126)127)27-43-15-19-45(104)20-16-43)88-62(107)30-85-65(110)38(3)86-72(117)54-32-129-131-33-55(74(119)89-47(68(113)90-48)21-22-63(108)109)98-77(122)58(36-133-132-34-56(99-76(57)121)75(120)93-51(29-61(84)106)80(125)101-23-9-12-59(101)78(123)87-39(4)66(111)95-54)97-71(116)49(26-42-13-17-44(103)18-14-42)91-70(115)50(25-41-10-7-6-8-11-41)92-79(124)64(40(5)102)100-67(112)46(82)28-60(83)105/h6-8,10-11,13-20,37-40,46-59,64,102-104H,9,12,21-36,82H2,1-5H3,(H2,83,105)(H2,84,106)(H,85,110)(H,86,117)(H,87,123)(H,88,107)(H,89,119)(H,90,113)(H,91,115)(H,92,124)(H,93,120)(H,94,118)(H,95,111)(H,96,114)(H,97,116)(H,98,122)(H,99,121)(H,100,112)(H,108,109)(H,126,127)/t38-,39-,40+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-/m0/s1.
The InChIKey of Enterotoxin STp (E. coli) is NFQIKRCUENCODK-MSQIXQTMSA-N.
The Canonical SMILES of Enterotoxin STp (E. coli) is CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)CNC(=O)C(NC2=O)C)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)C(=O)NC(CSSCC(C(=O)N3)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)N)C(=O)N[C@H](CC(=O)N)N)CC(C)C)CCC(=O)O.