Microcystin-LY, Aprox 5µg in 0.5mL, Acetonitrile solution

Analyte Name

Microcystin-LY

CAS Number

123304-10-9

Molecular Formula

C52 H71 N7 O13

Molecular Weight

1002.16

Measured Value

12.9 µg/g

Accurate Mass

1001.511

SMILES

CO[C@H](Cc1ccccc1)[C@H](C)\C=C(/C)\C=C\[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(=O)O)C(=O)O

InChI

InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31+,32-,33-,38+,39-,40+,41+,42-,44-/m1/s1

IUPAC

(5R,8S,11R,12R,15S,18S,19S,22R)-15-[(4-hydroxyphenyl)methyl]-8-isobutyl-18-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Storage Temperature

-80°C

Shipping Temperature

Dry ice

Country of Origin

SPAIN

Product Format

Single Solution

Matrix

Acetonitrile