U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C53H100N16O13
Molecular Weight 1169.4605
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CIRCULIN A

SMILES

[H][C@@]1(CCNC(=O)[C@@]([H])(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@]([H])(NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)CC)[C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCC[C@@H](C)CC)[C@@H](C)O

InChI

InChIKey=CQLCVUOURZVYSE-DWPOUDBJSA-N
InChI=1S/C53H100N16O13/c1-9-29(5)13-11-12-14-40(72)60-33(15-21-54)48(77)69-43(32(8)71)53(82)65-36(18-24-57)45(74)63-38-20-26-59-51(80)42(31(7)70)68-49(78)37(19-25-58)62-44(73)35(17-23-56)64-52(81)41(30(6)10-2)67-50(79)39(27-28(3)4)66-46(75)34(16-22-55)61-47(38)76/h28-39,41-43,70-71H,9-27,54-58H2,1-8H3,(H,59,80)(H,60,72)(H,61,76)(H,62,73)(H,63,74)(H,64,81)(H,65,82)(H,66,75)(H,67,79)(H,68,78)(H,69,77)/t29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,41-,42-,43-/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
CIRCULIN A
Common Name English
CIRCULIN A (BACILLUS CIRCULANS)
Common Name English
7-L-ISOLEUCINEPOLYMYXIN E1
Common Name English
7-ISOLEUCINE-POLYMYXIN E1
Common Name English
COLISTIN III
Common Name English
(2S)-4-AMINO-2-(((6S)-6-METHYL-1-OXOOCTYL)AMINO)BUTANOYL-L-THREONYL-(2S)-2,4-DIAMINOBUTANOYL-(2S)-2,4-DIAMINOBUTANOYL-(2S)-2,4-DIAMINOBUTANOYL-D-LEUCYL-L-ISOLEUCYL-(2S)-2,4-DIAMINOBUTANOYL-(2S)-2,4-DIAMINOBUTANOYL-L-THREONINE (10->4)-LACTAM
Systematic Name English
Code System Code Type Description
PUBCHEM
124220553
Created by admin on Sat Dec 16 10:28:44 GMT 2023 , Edited by admin on Sat Dec 16 10:28:44 GMT 2023
PRIMARY
EPA CompTox
DTXSID10891320
Created by admin on Sat Dec 16 10:28:44 GMT 2023 , Edited by admin on Sat Dec 16 10:28:44 GMT 2023
PRIMARY
CAS
1271111-95-5
Created by admin on Sat Dec 16 10:28:44 GMT 2023 , Edited by admin on Sat Dec 16 10:28:44 GMT 2023
PRIMARY
FDA UNII
5EQC2W0FWU
Created by admin on Sat Dec 16 10:28:44 GMT 2023 , Edited by admin on Sat Dec 16 10:28:44 GMT 2023
PRIMARY