colistimethate A (Q27126842)

CHEBI:59669 (English)

retrieved

6 October 2016

isomeric SMILES

CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)[C@@H](C)O

1 reference

InChI=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

CHEBI:59669 (English)

retrieved

6 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

BSSIRFLGSWHWDE-NHYGBIDUSA-N

2 references

CHEBI:59669 (English)

retrieved

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-Hydroxyethyl]-12,15-diisobutyl-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}- (English)

6 October 2016

1 reference