CHEBI:8309 - polymyxin B1

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name polymyxin B1
ChEBI ID CHEBI:8309
Definition A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C56H98N16O13
Net Charge 0
Average Mass 1203.47670
Monoisotopic Mass 1202.74993
InChI InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1
InChIKey WQVJHHACXVLGBL-GOVYWFKWSA-N
SMILES CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([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](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): antibacterial agent
A substance that kills or slows the growth of bacteria.
(via polymyxin )
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via polymyxin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing polymyxin B1 (CHEBI:8309) is a polymyxin (CHEBI:59062)
IUPAC Name
4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}
Synonyms Sources
polymycin B ChEBI
Polymyxin B(1) ChEBI
polymyxin B1 ChEBI
Registry Numbers Types Sources
4135-11-9 CAS Registry Number ChemIDplus
8609638 Beilstein Registry Number Beilstein
9838039 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
13058849 PubMed citation Europe PMC
14212410 PubMed citation Europe PMC
1650428 PubMed citation Europe PMC
26803416 PubMed citation Europe PMC
Last Modified
15 March 2016