Microcystin-LF solution in acetonitrile:water 1:1

Analyte Name

Microcystin-LF

CAS Number

154037-70-4

Molecular Formula

C52 H71 N7 O12

Molecular Weight

986.16

Measured Value

12.8 µg/g

Accurate Mass

985.5161

SMILES

CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]2NC(=O)[C@H](Cc3ccccc3)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/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1

IUPAC

(5R,8S,11R,12S,15S,18S,19S,22R)-15-benzyl-8-isobutyl-18-[(1E,3E,5S,6S)-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:Water