Microcystin RR

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Systematic / IUPAC Name: 8,15-Bis(3-carbamimidamidopropyl)-18-[(1E,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: Reference3378

Other Names: Microcystin RR from microcystis aeruginosa;
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 8,15-bis[3-[(aminoiminomethyl)amino]propyl]-18-[(1E,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-

Formula: C49H75N13O12

Class: Endogenous Metabolites Natural Toxins

Spectral Data

Microcystin RR 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 92
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/18/2015 1:52:56 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+
InChI Key JIGDOBKZMULDHS-STFJVFQPSA-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)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
CAS 111755374
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Other Names Microcystin RR from microcystis aeruginosa;
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 8,15-bis[3-[(aminoiminomethyl)amino]propyl]-18-[(1E,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-

In Other Databases

ChemSpider 10471383
PubChem 6012561
Wikipedia Microcystin