Identification Common Name Lyciumin B Class Small Molecule Description Lyciumin B is found in coffee and coffee products. Lyciumin B is isolated from Lycium chinense (Chinese boxthorn). Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source 3,6,9,12-Tetrahydroxy-2-{[1-hydroxy-2-({hydroxy[1-(5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-(1H-indol-3-yl)propylidene]amino}-11-(hydroxymethyl)-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylate HMDB
Chemical Formula C44 H52 N10 O11 Average Molecular Mass 896.944 g/mol Monoisotopic Mass 896.382 g/mol CAS Registry Number 125756-66-3 IUPAC Name 11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid Traditional Name 11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-5-isopropyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid SMILES CC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1 InChI Identifier InChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65) InChI Key BWRVBFMWWHWLBW-UHFFFAOYSA-N 
