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CHEBI:59666 - colistimethate A(5−)

ChEBI IDCHEBI:59666
ChEBI Namecolistimethate A(5−)
Stars
ASCII Namecolistimethate A(5-)
DefinitionThe penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A.
Last Modified29 June 2010
SubmitterGareth Owen
DownloadsMolfile
FormulaC58H105N16O28S5
Net Charge-5
Average Mass1634.897
Monoisotopic Mass1633.59152
SMILESCC[C@@H](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/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1
InChIKeyBSSIRFLGSWHWDE-NHYGBIDUSA-I
ChEBI Ontology
Outgoing Relation(s)
colistimethate A(5−) (CHEBI:59666) is a organosulfonate oxoanion (CHEBI:33554)
colistimethate A(5−) (CHEBI:59666) is conjugate base of colistimethate A (CHEBI:59669)
Incoming Relation(s)
colistimethate(5−) (CHEBI:59661) has part colistimethate A(5−) (CHEBI:59666)
colistin A sodium methanesulfonate (CHEBI:59663) has part colistimethate A(5−) (CHEBI:59666)
colistimethate A (CHEBI:59669) is conjugate acid of colistimethate A(5−) (CHEBI:59666)
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-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate
Synonyms  Source
colistimethate A penta-anionChEBI
colistin A methanesulfonate(5−)ChEBI
polymyxin E1 methanesulfonate(5−)ChEBI
polymyxin E1 methanesulfonate penta-anionChEBI