Molecule ID: 161468

IUPAC Name: 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid

Description: The molecule is a prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. It has a role as a metabolite. It is a prostanoid, a cyclic ketone, a diketone, a secondary alcohol and an oxo dicarboxylic acid.

SMILES: O=C(O)CCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O

SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][C][C][C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: -0.6