Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 15:03:24 UTC
Update Date2022-08-31 06:50:31 UTC
Metabolite IDMMDBc0025333
Metabolite Identification
Common NameMicrocolin E
DescriptionMicrocolin E 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. Based on a literature review very few articles have been published on Microcolin E.
Structure
SynonymsNot Available
Molecular FormulaC39H63N5O8
Average Mass729.96
Monoisotopic Mass729.467664009
IUPAC Name(2S)-N-[(1S,2R)-2-(acetyloxy)-1-{methyl[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pent-3-enimidic acid
Traditional Name(2S)-N-[(1S,2R)-2-(acetyloxy)-1-{methyl[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}propyl]-4-methyl-2-[(2R,4R)-N,2,4-trimethyloctanamido]pent-3-enimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCCC)C[C@@]([H])(C)C(=O)N(C)[C@@]([H])(C=C(C)C)C(O)=N[C@]([H])(C(=O)N(C)[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])C(=O)N1C(=O)C=C[C@]1([H])C)[C@@]([H])(C)OC(C)=O
InChI Identifier
InChI=1S/C39H63N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,21,24-28,30-31,33-34H,13-17,20,22H2,1-12H3,(H,40,47)/t25-,26-,27+,28-,30+,31+,33+,34+/m1/s1
InChI KeyIZGRARLNRPFDMM-APCQCXEZSA-N