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CHEBI:202981 - (ADMAdda5)microcystin-LHar

ChEBI IDCHEBI:202981
ChEBI Name(ADMAdda5)microcystin-LHar
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H76N10O13
Net Charge0
Average Mass1037.226
Monoisotopic Mass1036.55933
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](CCCCN=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/C51H76N10O13/c1-27(2)24-39-48(69)60-42(50(72)73)31(6)44(65)57-37(18-14-15-23-54-51(52)53)47(68)56-36(20-19-28(3)25-29(4)40(74-34(9)62)26-35-16-12-11-13-17-35)30(5)43(64)58-38(49(70)71)21-22-41(63)61(10)33(8)46(67)55-32(7)45(66)59-39/h11-13,16-17,19-20,25,27,29-32,36-40,42H,8,14-15,18,21-24,26H2,1-7,9-10H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-19+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1
InChIKeyHSOIUAGRQAPKJZ-PMZUZRGZSA-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-LHar (CHEBI:202981) 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-[4-(diaminomethylideneamino)butyl]-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
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