Molecule ID: 21673011

IUPAC Name: (E,2S)-4-[(1S,3R,8S,9S,10R,12R)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-ene-1,2-diol

Description: The molecule is a polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heterotricyclic compound.

SMILES: OC[C@@H](O)/C=C/[C@H]1C=CC[C@@H]2O[C@@H]3CCCO[C@H]3[C@H](O)[C@H]2O1

SELFIES: [O][C][C@@H1][Branch1][C][O][/C][=C][/C@H1][C][=C][C][C@@H1][O][C@@H1][C][C][C][O][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring1][O][O][Ring1][S]

InChI: InChI=1S/C16H24O6/c17-9-10(18)6-7-11-3-1-4-13-16(21-11)14(19)15-12(22-13)5-2-8-20-15/h1,3,6-7,10-19H,2,4-5,8-9H2/b7-6+/t10-,11+,12+,13-,14-,15+,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 88.4 Ų
- LogP: -0.4