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CHEBI:214763 - Microcystin-LR

ChEBI IDCHEBI:214763
ChEBI NameMicrocystin-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H76N10O13
Net Charge0
Average Mass1013.204
Monoisotopic Mass1012.55933
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)C(C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
InChIInChI=1S/C49H76N10O13/c1-26(2)22-36-45(66)58-40(48(70)71)30(6)42(63)55-34(16-13-21-52-49(50)51)44(65)54-33(18-17-27(3)23-28(4)38(72-9)24-32-14-11-10-12-15-32)29(5)41(62)56-35(47(68)69)19-20-39(61)59(8)37(25-60)46(67)53-31(7)43(64)57-36/h10-12,14-15,17-18,23,26,28-31,33-38,40,60H,13,16,19-22,24-25H2,1-9H3,(H,53,67)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,58,66)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+/t28-,29-,30-,31+,33-,34-,35+,36-,37-,38-,40?/m0/s1
InChIKeyOXWGDZCZZKVNKF-JMKNPTROSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1021/jo00117a017)
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-LR (CHEBI:214763) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,5R,8S,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Manual XrefsDatabases
78436193ChemSpider