Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:01:14 UTC
Update Date2022-08-31 06:19:47 UTC
Metabolite IDMMDBc0002762
Metabolite Identification
Common NameBaumannoferrin B
Description1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid is a very strong basic compound (based on its pKa).
Structure
Synonyms
ValueSource
1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylateGenerator
Molecular FormulaC27H44N4O12
Average Mass616.665
Monoisotopic Mass616.295572873
IUPAC Name1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid
Traditional Name1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(=O)N(O)CCCN=C(O)C(CC(O)=NCCC(N1C(=O)CCC1(O)C(O)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C27H44N4O12/c1-2-3-4-5-6-7-8-10-21(33)30(43)16-9-14-29-23(35)18(24(36)37)17-20(32)28-15-12-19(25(38)39)31-22(34)11-13-27(31,42)26(40)41/h18-19,42-43H,2-17H2,1H3,(H,28,32)(H,29,35)(H,36,37)(H,38,39)(H,40,41)
InChI KeyUKCQMIFZQBMVKR-UHFFFAOYSA-N