3-[2-[(E)-[(5E)-3-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-5-oxo-pyrrol-2-yl]methylene]-4-(carboxymethyl)pyrrol-2-ylidene]methyl]-5-[(Z)-[3-(2-carboxyethyl)-4-(carboxymethyl)-5-oxo-pyrrol-2-ylidene]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
[CAS# 86829-00-7]

Identification

• Name: 3-[2-[(E)-[(5E)-3-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-5-oxo-pyrrol-2-yl]methylene]-4-(carboxymethyl)pyrrol-2-ylidene]methyl]-5-[(Z)-[3-(2-carboxyethyl)-4-(carboxymethyl)-5-oxo-pyrrol-2-ylidene]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
• Synonyms: 21H-Biline-2,8,12,17-tetrapropanoic acid, 3,7,13,18-tetrakis(carboxymethyl)-1,19,23,24-tetrahydro-1,19-dioxo-; Bactobilin
• Molecular Formula: C₃₉H₃₈N₄O₁₈
• Molecular Weight: 850.73
• CAS Registry Number: 86829-00-7
• SMILES: O=C/1/N=C(\C(=C\1CCC(=O)O)CC(=O)O)/C=C4\C(=C(/C(=C\c3c(c(c(/C=C2/C(=C(\C(=O)N2)CC(=O)O)CCC(=O)O)n3)CC(=O)O)CCC(=O)O)N4)CCC(=O)O)CC(=O)O
• InChI: 1S/C39H38N4O18/c44-30(45)5-1-16-20(9-34(52)53)27(14-26-18(3-7-32(48)49)23(12-37(58)59)39(61)42-26)40-24(16)13-25-17(2-6-31(46)47)21(10-35(54)55)28(41-25)15-29-22(11-36(56)57)19(38(60)43-29)4-8-33(50)51/h13-15,40-41H,1-12H2,(H,42,61)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/b25-13+,26-14-,28-15+
• InChIKey: WURWKSUFZWLCIX-MYKLXLOWSA-N

Properties

• Density: 1.656g/cm³ (Cal.)