Microcystin LA

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

ID: Reference3375

Other Names: Cyanoginosin-LA;
Toxin BE 4;
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-Methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid ;
(5R,8S,11R,12S,15S,18S,19S,22R)-8-Isobutyl-18-[(1E,3E)-(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21heptaaza-cyclopentacosane-11,22-dicarboxylic acid

Formula: C46H67N7O12

Class: Endogenous Metabolites Natural Toxins

Spectral Data

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

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 112
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/18/2015 1:38:40 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1
InChI Key DIAQQISRBBDJIM-DRSCAGMXSA-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)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
CAS 96180799
Splash
Other Names Cyanoginosin-LA;
Toxin BE 4;
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-Methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid ;
(5R,8S,11R,12S,15S,18S,19S,22R)-8-Isobutyl-18-[(1E,3E)-(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21heptaaza-cyclopentacosane-11,22-dicarboxylic acid

In Other Databases

Wikipedia Microcystin
PubChem 6437382
ChemSpider 4941946
ChemIDPlus 096180799