Molecule ID: 129626830

IUPAC Name: (Z)-7-[(1S,3R,4S,5S)-3-[(E,3S)-3,6-dihydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoate

Description: The molecule is a thromboxane anion that is the conjugate base of 18-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 18-hydroxythromboxane A2.

SMILES: CCC(O)CC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C\CCCC(=O)[O-]

SELFIES: [C][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C20H32O6/c1-2-14(21)9-10-15(22)11-12-17-16(18-13-20(25-17)26-18)7-5-3-4-6-8-19(23)24/h3,5,11-12,14-18,20-22H,2,4,6-10,13H2,1H3,(H,23,24)/p-1/b5-3-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 2.7