Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 15:04:40 UTC
Update Date2022-08-31 06:50:34 UTC
Metabolite IDMMDBc0025337
Metabolite Identification
Common NameMicrocolin J
Description(2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond (2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Synonyms
ValueSource
(2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidateGenerator
Molecular FormulaC40H67N5O9
Average Mass762.002
Monoisotopic Mass761.493878757
IUPAC Name(2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidic acid
Traditional Name(2S)-N-[(1S,2R)-1-{[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl](methyl)carbamoyl}-2-(propanoyloxy)propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pentanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCCC)C[C@@]([H])(C)C(=O)N(C)[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(C(=O)N(C)[C@@]([H])(C(C)C)C(=O)N1C[C@@]([H])(O)C[C@@]1([H])C(=O)N1C(=O)C=C[C@]1([H])C)[C@@]([H])(C)OC(=O)CC
InChI Identifier
InChI=1S/C40H67N5O9/c1-13-15-16-25(7)20-26(8)37(50)42(11)30(19-23(3)4)36(49)41-34(28(10)54-33(48)14-2)39(52)43(12)35(24(5)6)40(53)44-22-29(46)21-31(44)38(51)45-27(9)17-18-32(45)47/h17-18,23-31,34-35,46H,13-16,19-22H2,1-12H3,(H,41,49)/t25-,26-,27+,28-,29+,30+,31+,34+,35+/m1/s1
InChI KeyODPNKPYOFDDULA-CRESJYSRSA-N