Microcystin LY

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Systematic / IUPAC Name: 15-(4-Hydroxybenzyl)-8-isobutyl-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

ID: Reference3377

Other Names: 1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-[(4-hydroxyphenyl)methyl]-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-

Formula: C52H71N7O13

Class: Endogenous Metabolites Natural Toxins

Spectral Data

Microcystin LY mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 105
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/18/2015 1:47:31 PM
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Identificators

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+
InChI Key SIGQAYSWORHPPH-GFXLLRAPSA-N
Canonical SMILES CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CC=C(C=C2)O)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
CAS 123304109
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Other Names 1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-[(4-hydroxyphenyl)methyl]-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-

In Other Databases

Wikipedia Microcystin
ChemSpider 4945072
PubChem 6440826
ChemIDPlus 123304109