Molecule ID: 5280891

IUPAC Name: (Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid

Description: The molecule is a thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2. It has a role as a human metabolite. It derives from a thromboxane B2. It is a conjugate acid of an 11-dehydro-thromboxane B2(1-).

SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[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][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 2.6