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CHEBI:213421 - Microcystin-FA

ChEBI IDCHEBI:213421
ChEBI NameMicrocystin-FA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H65N7O12
Net Charge0
Average Mass944.096
Monoisotopic Mass943.46912
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)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/C49H65N7O12/c1-27(24-28(2)39(68-9)26-35-18-14-11-15-19-35)20-21-36-29(3)42(58)53-37(48(64)65)22-23-40(57)56(8)33(7)46(62)51-32(6)45(61)54-38(25-34-16-12-10-13-17-34)47(63)55-41(49(66)67)30(4)43(59)50-31(5)44(60)52-36/h10-21,24,28-32,36-39,41H,7,22-23,25-26H2,1-6,8-9H3,(H,50,59)(H,51,62)(H,52,60)(H,53,58)(H,54,61)(H,55,63)(H,64,65)(H,66,67)/b21-20+,27-24+/t28-,29-,30-,31-,32+,36-,37+,38-,39-,41+/m0/s1
InChIKeyCQSVGARFVXWFCH-MGMRBZFQSA-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-FA (CHEBI:213421) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-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
78440371ChemSpider