Nodularin
[CAS# 118399-22-7]

Identification

• Classification: Analytical chemistry >> Standard >> Food and cosmetics standards
• Name: Nodularin
• Synonyms: (2E)-2-Ethylidene-9-(3-Guanidinopropyl)-12-[(1E,3E)-6-Methoxy-3,5-Dimethyl-7-Phenyl-Hepta-1,3-Dienyl]-1,6,13-Trimethyl-3,7,10,14,19-Pentaoxo-1,4,8,11,15-Pentazacyclononadecane-5,16-Dicarboxylic Acid; (2E)-2-Ethylidene-9-(3-Guanidinopropyl)-12-[(1E,3E)-6-Methoxy-3,5-Dimethyl-7-Phenylhepta-1,3-Dienyl]-1,6,13-Trimethyl-3,7,10,14,19-Pentaoxo-1,4,8,11,15-Pentazacyclononadecane-5,16-Dicarboxylic Acid; (2E)-2-Ethylidene-9-(3-Guanidinopropyl)-3,7,10,14,19-Pentaketo-12-[(1E,3E)-6-Methoxy-3,5-Dimethyl-7-Phenyl-Hepta-1,3-Dienyl]-1,6,13-Trimethyl-1,4,8,11,15-Pentazacyclononadecane-5,16-Dicarboxylic Acid
• Molecular Formula: C₄₁H₆₀N₈O₁₀
• Molecular Weight: 824.97
• CAS Registry Number: 118399-22-7
• SMILES: C2=C(CC(OC)C(/C=C(/C=C/C1NC(=O)C(NC(=O)C(C(NC(=O)\C(N(C(=O)CCC(NC(=O)C1C)C(O)=O)C)=C/C)C(O)=O)C)CCCN=C(N)N)C)C)C=CC=C2
• InChI: 1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8+
• InChIKey: IXBQSRWSVIBXNC-ANPQUZCZSA-N

Properties

• Density: 1.295g/cm³ (Cal.)