Chem
J-GLOBAL ID：201707017606527104   Nikkaji number：J3.549.447B

2,3-dihydroxyCTX3C

2,3-ジヒドロキシCTX3C
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： C57H82O18
Molecular formula furigana： C57-H82-O18
Molecular weight： 1055.265
InChI： InChI=1S/C57H82O18/c1-26-18-38-40(22-45-51(72-38)28(3)49(61)55-52(73-45)27(2)29(4)57(75-55)16-9-17-64-57)68-42-24-48-56(5,74-43(42)19-26)47(60)23-41-35(70-48)11-7-6-10-32-33(67-41)12-8-13-34-36(65-32)14-15-37-39(66-34)21-46-54(71-37)50(62)53-44(69-46)20-30(58)31(59)25-63-53/h6-8,12,14-15,26-29,32-55,58-62H,9-11,13,16-25H2,1-5H3/b7-6-,12-8-/t26-,27+,28+,29+,32-,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1
InChI key： OVJBCMMBMBHAQY-KFEHFUJESA-N
SMILES： C[C@H]1[C@H](C)[C@@]2(CCCO2)O[C@@H]2[C@@H]1O[C@H]1C[C@H]3O[C@H]4C[C@H]5O[C@H]6C/C=C\C[C@H]7O[C@H]8C=C[C@H]9O[C@@H]%10[C@@H](C[C@@H]9O[C@@H]8CC=C[C@@H]7O[C@@H]6C[C@@H](O)[C@]5(C)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]1[C@@H](C)[C@@H]2O)O[C@H]1CC(=C(O)CO[C@@H]1[C@H]%10O)O
Systematic name  (3)：
  • (2Z,5S,6R,7R,8S,9R,11S,12R,13Z,15S,16R,18Z,20S,21R,23Z,26S,27R,29R,30S,31R,33S,34R,36R,38S,39R,41S,42R,43S,44S,45S,46R,47S,48S,49R)-30,36,43,47,48-ペンタメチル-1,6:5,9:8,12:11,16:15,21:20,27:26,31:30,34:33,39:38,42:41,46:45,49:49,52-トリデカエポキシドペンタコンタン-2,13,18,23-テトラエン-2,3,7,29,44-ペンタオール
  • (1R,3S,4Z,7R,9S,11R,13S,19R,20R,21S,23R,26S,28R,30Z,33S,35R,37S,39R,41S,43R,44S,45S,46R,48S,49S,50S,51R,53S,55R,57R,59S,60R)-44,45,50,55,59-ペンタメチル-2,8,12,18,22,27,34,38,42,47,52,58-ドデカオキサスピロ[ドデカシクロ[31.28.0.03,28.07,26.09,23.011,21.013,19.035,59.037,57.039,53.041,51.043,48]ヘンヘキサコンタン-46,2'-オキソラン]-4,15,24,30-テトラエン-15,16,20,49,60-ペンタオール
  • (1R,3S,4Z,7R,9S,11R,13S,19R,20R,21S,23R,26S,28R,30Z,33S,35R,37S,39R,41S,43R,44S,45S,46R,48S,49S,50S,51R,53S,55R,57R,59S,60R)-44,45,50,55,59-pentamethyl-2,8,12,18,22,27,34,38,42,47,52,58-dodecaoxaspiro[dodecacyclo[31.28.0.03,28.07,26.09,23.011,21.013,19.035,59.037,57.039,53.041,51.043,48]henhexacontane-46,2'-oxolane]-4,15,24,30-tetraene-15,16,20,49,60-pentol
Other name (5)：
  • (2Z,5S,6R,7R,8S,9R,11S,12R,13Z,15S,16R,18Z,20S,21R,23Z,26S,27R,29R,30S,31R,33S,34R,36R,38S,39R,41S,42R,43S,44S,45S,46R,47S,48S,49R)-30,36,43,47,48-Pentamethyl-1,6:5,9:8,12:11,16:15,21:20,27:26,31:30,34:33,39:38,42:41,46:45,49:49,52-tridecaepoxydopentacontane-2,13,18,23-tetraene-2,3,7,29,44-pentaol
  • 2,3-ジヒドロキシシガトキシン3C
  • 2,3-Dihydroxyciguatoxin 3C
  • 2,3-ジヒドロキシCTX3C
  • 2,3-dihydroxyCTX3C
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