2,3-dihydroxy-ciguatoxin 3c

Structural Information

Molecular Formula

C₅₇H₈₄O₁₈

SMILES

C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\C[C@@H]9[C@@H](O8)/C=C\C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)C[C@H]([C@@H](CO3)O)O)O)O)(O[C@@H]6C1)C

InChI

InChI=1S/C57H84O18/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/h6-8,12,14-15,26-55,58-62H,9-11,13,16-25H2,1-5H3/b7-6-,12-8-/t26-,27+,28+,29+,30-,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+,56+,57-/m1/s1

InChIKey

VQXQRLSNRSKMKP-FCWXQPSFSA-N

Compound name

(1R,3S,4Z,7R,9S,11R,13S,15R,16R,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-pentamethylspiro[2,8,12,18,22,27,34,38,42,47,52,58-dodecaoxadodecacyclo[31.28.0.03,28.07,26.09,23.011,21.013,19.035,59.037,57.039,53.041,51.043,48]henhexaconta-4,24,30-triene-46,2'-oxolane]-15,16,20,49,60-pentol

Related CIDs

• CID 21774993
• CID 169502188