Nodularin, 5µg in 0.5 mL

Analyte Name

Nodularin

CAS Number

118399-22-7

Molecular Formula

C41H60N8O10

Molecular Weight

824.96

Measured Value

13.0 µg/g

Accurate Mass

824.4432

SMILES

CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)\N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(=O)O)C(=O)O

InChI

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-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1

IUPAC

(2Z,5R,6S,9S,12S,13S,16R)-2-ethylidene-9-(3-guanidinopropyl)-12-[(1E,3E,5S,6S)-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

Storage Temperature

-80°C

Shipping Temperature

Dry ice

Country of Origin

SPAIN

Product Format

Single Solution

Matrix

Methanolic acid