Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:59:01 UTC
Update Date2022-08-31 06:30:14 UTC
Metabolite IDMMDBc0009491
Metabolite Identification
Common NamePrecolibactin B
Description2-((4'-((S)-3-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)butyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)thiazole-4-carboxylic acid belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on 2-((4'-((S)-3-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)butyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)thiazole-4-carboxylic acid.
Structure
Synonyms
ValueSource
2-((4'-((S)-3-((R)-4-Amino-4-oxo-2-tetradecanamidobutanamido)butyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)thiazole-4-carboxylateGenerator
Molecular FormulaC36H52N6O7S
Average Mass712.91
Monoisotopic Mass712.361819212
IUPAC Name2-({3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}butyl]-6'-oxo-5',6'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-yl}methyl)-1,3-thiazole-4-carboxylic acid
Traditional Name2-{3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}butyl]-6'-oxospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-ylmethyl}-1,3-thiazole-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CCC1=C2C(O)=NC3(CC3)C2=CC(=O)N1CC1=NC(=CS1)C(O)=O)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C36H52N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(44)39-25(20-28(37)43)33(46)38-23(2)15-16-27-32-24(36(17-18-36)41-34(32)47)19-31(45)42(27)21-30-40-26(22-50-30)35(48)49/h19,22-23,25H,3-18,20-21H2,1-2H3,(H2,37,43)(H,38,46)(H,39,44)(H,41,47)(H,48,49)/t23-,25+/m0/s1
InChI KeyCYECZFOLZAKWQB-UKILVPOCSA-N