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

Details

Stereochemistry ABSOLUTE
Molecular Formula 2C52H98N16O13.5H2O4S
Molecular Weight 2801.26
Optical Activity UNSPECIFIED
Defined Stereocenters 24 / 24
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of COLISTIN B SULFATE

SMILES

OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.[H][C@](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@]([H])(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.[H][C@](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]2CCNC(=O)[C@@]([H])(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O

InChI

InChIKey=ARWLUFSLVSQRNF-WQZLNJOZSA-N
InChI=1S/2C52H98N16O13.5H2O4S/c2*1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75;5*1-5(2,3)4/h2*27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);5*(H2,1,2,3,4)/t2*30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;;;;;/m11...../s1

HIDE SMILES / InChI

Approval Year

Name Type Language
COLISTIN B SULFATE
Common Name English
COLISTIN B SULPHATE
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C78160
Created by admin on Fri Dec 15 16:28:16 GMT 2023 , Edited by admin on Fri Dec 15 16:28:16 GMT 2023
Code System Code Type Description
NCI_THESAURUS
C75978
Created by admin on Fri Dec 15 16:28:16 GMT 2023 , Edited by admin on Fri Dec 15 16:28:16 GMT 2023
PRIMARY
PUBCHEM
46224602
Created by admin on Fri Dec 15 16:28:16 GMT 2023 , Edited by admin on Fri Dec 15 16:28:16 GMT 2023
PRIMARY
FDA UNII
EYA30S145R
Created by admin on Fri Dec 15 16:28:16 GMT 2023 , Edited by admin on Fri Dec 15 16:28:16 GMT 2023
PRIMARY
CHEBI
59675
Created by admin on Fri Dec 15 16:28:16 GMT 2023 , Edited by admin on Fri Dec 15 16:28:16 GMT 2023
PRIMARY