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CHEBI:59669 - colistimethate A

Default Structure
ChEBI IDCHEBI:59669
ChEBI Namecolistimethate A
Stars
DefinitionColistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite.
Last Modified29 June 2010
SubmitterGareth Owen
DownloadsMolfile
FormulaC58H110N16O28S5
Net Charge0
Average Mass1639.937
Monoisotopic Mass1638.62790
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)/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1
InChIKeyBSSIRFLGSWHWDE-NHYGBIDUSA-N
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)
colistimethate A (CHEBI:59669) has functional parent colistin A (CHEBI:59064)
colistimethate A (CHEBI:59669) is a amino sulfonic acid (CHEBI:37793)
colistimethate A (CHEBI:59669) is a peptide antibiotic (CHEBI:25903)
colistimethate A (CHEBI:59669) is a polymyxin (CHEBI:59062)
colistimethate A (CHEBI:59669) is conjugate acid of colistimethate A(5−) (CHEBI:59666)
Incoming Relation(s)
colistimethate (CHEBI:59662) has part colistimethate A (CHEBI:59669)
colistimethate A(5−) (CHEBI:59666) is conjugate base of colistimethate A (CHEBI:59669)
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-[(sulfomethyl)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-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid
Citations