Molecule ID: 24778491

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

Description: The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an olefinic compound, an organic peroxide, a prostaglandins H, a secondary alcohol and a bridged compound. It derives from a prostaglandin H2.

SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(CO)CO)[C@@H]2C[C@H]1OO2

SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch2][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O][C@@H1][C][C@H1][Ring2][Ring1][Ring1][O][O][Ring1][Branch1]

InChI: InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21-14-22(20)30-29-21)10-7-4-5-8-11-23(27)28-18(15-24)16-25/h4,7,12-13,17-22,24-26H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 2.8