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 No supplier information found for this compound.
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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 (or active part thereof) 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
Last Modified
15 March 2016