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CHEBI:207661 - (ADMAdda5)microcystin-LR

ChEBI IDCHEBI:207661
ChEBI Name(ADMAdda5)microcystin-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H74N10O13
Net Charge0
Average Mass1023.199
Monoisotopic Mass1022.54368
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC(C)=O)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C50H74N10O13/c1-26(2)23-38-47(68)59-41(49(71)72)30(6)43(64)56-36(17-14-22-53-50(51)52)46(67)55-35(19-18-27(3)24-28(4)39(73-33(9)61)25-34-15-12-11-13-16-34)29(5)42(63)57-37(48(69)70)20-21-40(62)60(10)32(8)45(66)54-31(7)44(65)58-38/h11-13,15-16,18-19,24,26,28-31,35-39,41H,8,14,17,20-23,25H2,1-7,9-10H3,(H,54,66)(H,55,67)(H,56,64)(H,57,63)(H,58,65)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,41+/m0/s1
InChIKeyDDMJZWZMKZNCTP-RASTYGMGSA-N
Species of MetaboliteComponentSourceComments
Nostoc (ncbitaxon:1177) - DOI (10.1021/jo00312a019)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(ADMAdda5)microcystin-LR (CHEBI:207661) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-2-methylidene-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
10474744ChemSpider