Nodularin

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Systematic / IUPAC Name: (2E)-9-{3-[(Diaminomethylene)amino]propyl}-2-ethylidene-12-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

ID: Reference3386

Other Names: 1,4,8,11,15-Pentaazacyclononadecane-5,16-dicarboxylic acid, 9-[3-[(diaminomethylene)amino]propyl]-2-ethylidene-12-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-, (2E)-

Formula: C41H60N8O10

Class: Endogenous Metabolites Natural Toxins

Spectral Data

Nodularin 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 11/23/2015 9:39:01 AM
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Identificators

InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8+
InChI Key IXBQSRWSVIBXNC-ANPQUZCZSA-N
Canonical SMILES CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C)C(=O)O
CAS 118399227
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Other Names 1,4,8,11,15-Pentaazacyclononadecane-5,16-dicarboxylic acid, 9-[3-[(diaminomethylene)amino]propyl]-2-ethylidene-12-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-, (2E)-

In Other Databases

Wikipedia Nodularin
ChemSpider 4941665
ChemIDPlus 118399227
PubChem 6437077