Analyte Name

Microcystin-YR (15N10)

Molecular Formula

C53H7415N10O12

Molecular Weight

1053.15

Measured Value

10 μg/mL

Accurate Mass

1052.5191

SMILES

CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]2[15NH]C(=O)[C@H](CCC[15NH]C(=[15NH])[15NH2])[15NH]C(=O)[C@@H](C)[C@@H]([15NH]C(=O)[C@H](Cc3ccc(C)cc3)[15NH]C(=O)[C@@H](C)[15NH]C(=O)C(=C)[15N](C)C(=O)CC[C@@H]([15NH]C(=O)[C@H]2C)C(=O)O)C(=O)O

InChI

InChI=1S/C53H74N10O12/c1-29-17-20-37(21-18-29)27-41-50(70)62-44(52(73)74)33(5)46(66)59-39(16-13-25-56-53(54)55)49(69)58-38(22-19-30(2)26-31(3)42(75-9)28-36-14-11-10-12-15-36)32(4)45(65)60-40(51(71)72)23-24-43(64)63(8)35(7)48(68)57-34(6)47(67)61-41/h10-12,14-15,17-22,26,31-34,38-42,44H,7,13,16,23-25,27-28H2,1-6,8-9H3,(H,57,68)(H,58,69)(H,59,66)(H,60,65)(H,61,67)(H,62,70)(H,71,72)(H,73,74)(H4,54,55,56)/b22-19+,30-26+/t31-,32-,33-,34+,38-,39-,40+,41-,42-,44+/m0/s1/i54+1,55+1,56+1,57+1,58+1,59+1,60+1,61+1,62+1,63+1

IUPAC

(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-[(azanylcarbonimidoyl)amino]propyl]-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-8-(p-tolylmethyl)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

SIL Type

Nitrogen

Storage Temperature

-20°C

Shipping Temperature

Ice pack (-20°C)

Country of Origin

UNITED STATES

Transport Restrictions

Air Excepted

Product Format

Single Solution

Matrix

Methanol:Water (1:1)