Molecule ID: 25235393

IUPAC Name: [(2S,3S,4S,5R)-6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

Description: The molecule is a glycosylglycerol derivative that is 1,2-ditetradecanoylglycerol in which the hydroxy hydrogen at position 3 has been replaced by a 6-sulfoquinovopyranosyl residue. It has a role as a mouse metabolite and a rat metabolite. It derives from a tetradecanoic acid and a 6-sulfo-D-quinovose.

SMILES: CCCCCCCCCCCCCC(=O)OCC(COC1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][=N][C][O][C][O][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45)/t30?,31-,34-,35+,36-,37?/m1/s1

Molecular Properties:
- Polar Surface Area: 195.0 Ų
- LogP: 9.3