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CHEBI:224346 - Microcystin-WA

ChEBI IDCHEBI:224346
ChEBI NameMicrocystin-WA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H66N8O12
Net Charge0
Average Mass983.133
Monoisotopic Mass982.48002
SMILESC=C1C(=O)N[C@H](C)C(=O)NC(Cc2cnc3ccccc23)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C51H66N8O12/c1-27(23-28(2)41(71-9)24-34-15-11-10-12-16-34)19-20-37-29(3)44(61)56-39(50(67)68)21-22-42(60)59(8)33(7)48(65)54-32(6)47(64)57-40(25-35-26-52-38-18-14-13-17-36(35)38)49(66)58-43(51(69)70)30(4)45(62)53-31(5)46(63)55-37/h10-20,23,26,28-32,37,39-41,43,52H,7,21-22,24-25H2,1-6,8-9H3,(H,53,62)(H,54,65)(H,55,63)(H,56,61)(H,57,64)(H,58,66)(H,67,68)(H,69,70)/b20-19+,27-23+/t28-,29-,30-,31-,32+,37-,39+,40?,41-,43+/m0/s1
InChIKeyJRDNHFSGYCALIM-RYCKJSAKSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.1016/j.phytol.2013.07.011)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Microcystin-WA (CHEBI:224346) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,11R,12S,15S,18S,19S,22R)-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Manual XrefsDatabases
30797182ChemSpider