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CHEBI:210476 - [L-MeLan7]-Microcystin-LR

ChEBI IDCHEBI:210476
ChEBI Name[L-MeLan7]-Microcystin-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H81N11O14S
Net Charge0
Average Mass1116.350
Monoisotopic Mass1115.56852
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/C1NC(=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](CSC[C@H](N)C(=O)O)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
InChIInChI=1S/C52H81N11O14S/c1-27(2)22-38-47(69)62-42(51(75)76)31(6)44(66)59-36(16-13-21-56-52(54)55)46(68)58-35(18-17-28(3)23-29(4)40(77-9)24-33-14-11-10-12-15-33)30(5)43(65)60-37(50(73)74)19-20-41(64)63(8)39(26-78-25-34(53)49(71)72)48(70)57-32(7)45(67)61-38/h10-12,14-15,17-18,23,27,29-32,34-40,42H,13,16,19-22,24-26,53H2,1-9H3,(H,57,70)(H,58,68)(H,59,66)(H,60,65)(H,61,67)(H,62,69)(H,71,72)(H,73,74)(H,75,76)(H4,54,55,56)/b18-17+,28-23+/t29-,30-,31-,32+,34-,35?,36-,37+,38-,39-,40-,42?/m0/s1
InChIKeyVXYRNKOTKQZSDD-ILPBAUAISA-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)
[L-MeLan7]-Microcystin-LR (CHEBI:210476) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,5R,8S,12S,15S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-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
78436208ChemSpider