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CHEBI:59663 - colistin A sodium methanesulfonate

ChEBI IDCHEBI:59663
ChEBI Namecolistin A sodium methanesulfonate
Stars
DefinitionColistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite.
Last Modified28 April 2020
SubmitterGareth Owen
DownloadsMolfile
FormulaC58H105N16O28S5.5Na
Net Charge0
Average Mass1749.847
Monoisotopic Mass1748.53762
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.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C58H110N16O28S5.5Na/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);;;;;/q;5*+1/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+;;;;;/m1...../s1
InChIKeyIQWHCHZFYPIVRV-VLLYEMIKSA-I
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
antibacterial agent  A substance (or active part thereof) that kills or slows the growth of bacteria.
ChEBI Ontology
Outgoing Relation(s)
colistin A sodium methanesulfonate (CHEBI:59663) has functional parent colistin A (CHEBI:59064)
colistin A sodium methanesulfonate (CHEBI:59663) has part colistimethate A(5−) (CHEBI:59666)
colistin A sodium methanesulfonate (CHEBI:59663) is a organic sodium salt (CHEBI:38700)
colistin A sodium methanesulfonate (CHEBI:59663) is a peptide antibiotic (CHEBI:25903)
colistin A sodium methanesulfonate (CHEBI:59663) is a polymyxin (CHEBI:59062)
Incoming Relation(s)
colistimethate sodium (CHEBI:34650) has part colistin A sodium methanesulfonate (CHEBI:59663)
IUPAC Name 
pentasodium {[(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
colistin A sulfomethate sodiumChEBI
polymyxin E1 sulfomethate sodiumChEBI
polymyxin E1 sodium methanesulfonateChEBI
Citations