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CHEBI:59667 - colistimethate B(5−)

ChEBI IDCHEBI:59667
ChEBI Namecolistimethate B(5−)
Stars
ASCII Namecolistimethate B(5-)
DefinitionThe penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B.
Last Modified29 June 2010
SubmitterGareth Owen
DownloadsMolfile
FormulaC57H103N16O28S5
Net Charge-5
Average Mass1620.870
Monoisotopic Mass1619.57587
SMILESCC(C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC1=O)[C@@H](C)O
InChIInChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1
InChIKeyDFSJNVZGJOIDRT-BJISPZADSA-I
ChEBI Ontology
Outgoing Relation(s)
colistimethate B(5−) (CHEBI:59667) is a organosulfonate oxoanion (CHEBI:33554)
colistimethate B(5−) (CHEBI:59667) is conjugate base of colistimethate B (CHEBI:59671)
Incoming Relation(s)
colistimethate(5−) (CHEBI:59661) has part colistimethate B(5−) (CHEBI:59667)
colistin B sodium methanesulfonate (CHEBI:59664) has part colistimethate B(5−) (CHEBI:59667)
colistimethate B (CHEBI:59671) is conjugate acid of colistimethate B(5−) (CHEBI:59667)
IUPAC Name 
{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate
Synonyms  Source
colistimethate B penta-anionChEBI
colistin B methanesulfonate(5−)ChEBI
polymyxin E2 methanesulfonate(5−)ChEBI
polymyxin E2 methanesulfonate penta-anionChEBI