Molecule ID: 20849128

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

Description: The molecule is conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a monocarboxylic acid anion and a thromboxane anion. It is a conjugate base of a thromboxane A2.

SMILES: CCCCC[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][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/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 78.8 Ų
- LogP: 4.1