Chem
J-GLOBAL ID：200907018808738747   Nikkaji number：J1.359.023K

Yessotoxin

イエッソトキシン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C55H82O21S2
Molecular formula furigana： C55-H82-O21-S2
Molecular weight： 1143.360
InChI： InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55+/m0/s1
InChI key： HCYDZFJGUKMTQB-HHGZXXMUSA-N
SMILES： C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@H](OS(=O)(=O)O)[C@@](C)(CCOS(=O)(=O)O)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@@H](C(=C)C[C@@H]5O[C@@]4(C)[C@H](O)[C@@H]3O[C@H]12)[C@](C)(O)/C=C/C(=C)CC=C
Systematic name  (3)：
  • (3R,4S,6R,7S,9R,10S,12R,13S,15R,16S,19R,20S,22R,23S,26S,27R,28S,30R,31S,32R,33S,34S,36R,37S,40S,41R,42E)-3,19,23,26,33,41-ヘキサメチル-39,44-ビスメチレン-3,7:6,10:9,13:12,16:15,20:19,23:22,28:27,31:30,34:33,37:36,40-ウンデカエポキシヘプタテトラコンタン-42,46-ジエン-1,4,32,41-テトラオール1,4-ビススルファート
  • [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35S,37S,40S,42R,44S,46R,48S)-34-ヒドロキシ-40-[(2R,3E)-2-ヒドロキシ-5-メチリデンオクタ-3,7-ジエン-2-イル]-13,25,27,30,35-ペンタメチル-39-メチリデン-13-[2-(スルホオキシ)エチル]-4,8,12,17,21,26,32,36,41,45,49-ウンデカオキサウンデカシクロ[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]ノナテトラコンタン-14-イル]オキシダンスルホン酸
  • [(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35S,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl]oxidanesulfonic acid
Other name (3)：
  • (3R,4S,6R,7S,9R,10S,12R,13S,15R,16S,19R,20S,22R,23S,26S,27R,28S,30R,31S,32R,33S,34S,36R,37S,40S,41R,42E)-3,19,23,26,33,41-Hexamethyl-39,44-bismethylene-3,7:6,10:9,13:12,16:15,20:19,23:22,28:27,31:30,34:33,37:36,40-undecaepoxyheptatetracontane-42,46-diene-1,4,32,41-tetrol 1,4-bissulfate
  • イエッソトキシン
  • Yessotoxin
CAS registry number： 112514-54-2
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