Microcystin-LR

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Systematic / IUPAC Name: (5R,8R,11R,12S,15S,18S,19S,22R)-15-{3-[(Diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-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

ID: Reference1086

Other Names: Akerstox;
Cyanoginosin LA, 5-L-arginine-;
Cyanoginosin LR;
Toxin, blue green alga, microcystis aeruginosa;
Toxin-LR

Formula: C49H74N10O12

Class: Endogenous Metabolites Natural Toxins

Spectral Data

Microcystin-LR 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 LTQ Orbitrap XL; Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 170
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/3/2016 8:13:18 AM
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Identificators

InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37+,38-,40+/m0/s1
InChI Key ZYZCGGRZINLQBL-JCGNTXOTSA-N
Canonical SMILES OC(=O)C2NC(=O)C(NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C(C)C(/C=CC(\C)=C\C(C)C(Cc1ccccc1)OC)NC(=O)C(CCCNC(N)=N)NC(=O)C2C)C(O)=O)CC(C)C
CAS 101043372
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Other Names Akerstox;
Cyanoginosin LA, 5-L-arginine-;
Cyanoginosin LR;
Toxin, blue green alga, microcystis aeruginosa;
Toxin-LR;
Toxin T 17 (Microcystis aeruginosa)

In Other Databases

Wikipedia Microcystin-LR
ChemSpider 19692240
PubChem 6437057
ChemIDPlus 101043372