Molecule ID: 122164819

IUPAC Name: [(2R)-1-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentoxypropan-2-yl] icosanoate

Description: The molecule is a 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol (seminolipid) in which the alkyl and acyl substituents at O-1 and O-2 respectively are pentyl and icosanoyl.

SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O

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

InChI: InChI=1S/C34H66O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(36)44-28(26-42-24-22-6-4-2)27-43-34-32(38)33(46-47(39,40)41)31(37)29(25-35)45-34/h28-29,31-35,37-38H,3-27H2,1-2H3,(H,39,40,41)/t28-,29-,31+,32-,33+,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 187.0 Ų
- LogP: 8.7