Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:51:49 UTC
Update Date2022-08-31 06:23:30 UTC
Metabolite IDMMDBc0005152
Metabolite Identification
Common NameCyclo-[isoleucyl-prolyl-leucyl-alanyl]
Description(3S,6S,9S,14aS)-3-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-methyl-9-(2-methylpropyl)-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-10-one belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on (3S,6S,9S,14aS)-3-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-methyl-9-(2-methylpropyl)-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-10-one.
Structure
SynonymsNot Available
Molecular FormulaC20H34N4O4
Average Mass394.516
Monoisotopic Mass394.258005591
IUPAC Name(3S,6S,9S,14aS)-3-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-methyl-9-(2-methylpropyl)-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-10-one
Traditional Name(3S,6S,9S,14aS)-3-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-methyl-9-(2-methylpropyl)-3H,6H,9H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-10-one
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(C)N=C1O
InChI Identifier
InChI=1S/C20H34N4O4/c1-6-12(4)16-19(27)21-13(5)17(25)22-14(10-11(2)3)20(28)24-9-7-8-15(24)18(26)23-16/h11-16H,6-10H2,1-5H3,(H,21,27)(H,22,25)(H,23,26)/t12-,13-,14-,15-,16-/m0/s1
InChI KeyDDXULJFDBNIPEQ-QXKUPLGCSA-N