Microcystin-YR

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Systematic / IUPAC Name: (5R,8S,11R,12R,15S,18S,19S,22R)-15-{3-[(Diaminomethylene)amino]propyl}-8-(4-hydroxybenzyl)-18-[(1E,3E,5S,6S)-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: Reference3379

Other Names: 1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-[3-[(diaminomethylene)amino]propyl]-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-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-, (5R,8S,11R,12R,15S,18S,19S,22R)-;
Microcystin YR from Microcystis aeruginosa

Formula: C52H72N10O13

Class: Endogenous Metabolites Natural Toxins

Spectral Data

Microcystin-YR 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 99
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/19/2015 8:57:42 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31+,32+,37-,38-,39+,40-,41-,43+/m0/s1
InChI Key OWHASZQTEFAUJC-HVUCWAFBSA-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)CC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
CAS 101064486
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Other Names 1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-[3-[(diaminomethylene)amino]propyl]-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-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-, (5R,8S,11R,12R,15S,18S,19S,22R)-;
Microcystin YR from Microcystis aeruginosa

In Other Databases

ChemSpider 17346969
PubChem 16219652
Wikipedia Microcystin