Molecule ID: 56927874

IUPAC Name: (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

Description: The molecule is a prostaglandin H that consists of prostaglandin H2 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, a bridged compound, an olefinic compound, an organic peroxide, an oxylipin and a secondary alcohol. It derives from a prostaglandin H2. It is a conjugate acid of a 19-hydroxyprostaglandin H2(1-).

SMILES: CC(O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2

SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1]

InChI: InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 2.2