Term: | [Asp3, ADMAdda5, Dhb7] microcystin HtyR |
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Accession: | CHEBI:218892
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Synonyms: | exact_synonym: | (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| related_synonym: | Formula=C53H72N10O14; InChI=1S/C53H72N10O14/c1-7-37-48(70)57-32(5)47(69)61-40(22-18-34-16-19-36(65)20-17-34)50(72)63-42(52(75)76)28-45(67)59-39(14-11-25-56-53(54)55)49(71)60-38(31(4)46(68)62-41(51(73)74)23-24-44(66)58-37)21-15-29(2)26-30(3)43(77-33(6)64)27-35-12-9-8-10-13-35/h7-10,12-13,15-17,19-21,26,30-32,38-43,65H,11,14,18,22-25,27-28H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)(H4,54,55,56)/b21-15+,29-26+,37-7?/t30-,31-,32+,38-,39-,40-,41+,42+,43-/m0/s1; InChIKey=QOBIMFYINUFCSC-AKJAINAWSA-N; SMILES=O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CCC3=CC=C(O)C=C3)C |
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