Molecule ID: 129626748

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

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

SMILES: CCC(O)CC[C@H](O)/C=C/[C@H]1OC2CC(C2)[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][C][C][Branch1][Ring2][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C21H34O5/c1-2-16(22)9-10-17(23)11-12-20-19(15-13-18(14-15)26-20)7-5-3-4-6-8-21(24)25/h3,5,11-12,15-20,22-23H,2,4,6-10,13-14H2,1H3,(H,24,25)/p-1/b5-3-,12-11+/t15?,16?,17-,18?,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 3.3