Molecule ID: 46878550

IUPAC Name: [(2R)-2-hydroxy-3-[hydroxy-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate

Description: The molecule is a glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol. It has a role as an antigen. It is a glycerophosphoinositol and a 1-acyl-sn-glycero-3-phospho-D-myo-inositol.

SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22?,23+,24+,25-,26+,27?/m1/s1

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: 3.4