Molecule ID: 45480621

IUPAC Name: [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

Description: The molecule is a phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position. It has a role as an epitope.

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)C(O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][=Branch1][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C53H99O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(56)69-33-35(71-39(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-70-77(67,68)76-51-49(74-52-47(65)42(60)40(58)36(31-54)72-52)45(63)44(62)46(64)50(51)75-53-48(66)43(61)41(59)37(32-55)73-53/h35-37,40-55,58-66H,3-34H2,1-2H3,(H,67,68)/t35-,36+,37+,40+,41+,42-,43-,44?,45-,46+,47-,48-,49+,50+,51?,52+,53+/m0/s1

Molecular Properties:
- Polar Surface Area: 368.0 Ų
- LogP: 7.0