Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:40:16 UTC
Update Date2022-08-31 06:43:53 UTC
Metabolite IDMMDBc0018488
Metabolite Identification
Common NamePolymyxin B6
DescriptionPolymyxin B6 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Polymyxin B6 is a moderately acidic compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC56H98N16O14
Average Mass1219.498
Monoisotopic Mass1218.7448419
IUPAC NameN-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-3-hydroxy-6-methyloctanimidic acid
Traditional NameN-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-3-hydroxy-6-methyloctanimidic acid
CAS Registry NumberNot Available
SMILES
CCC(C)CCC(O)CC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O
InChI Identifier
InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)
InChI KeyVXKUKGSGMZZTDI-UHFFFAOYSA-N