Molecule ID: 11158762

IUPAC Name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] 6-sulfanylhexyl hydrogen phosphate

Description: The molecule is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a trisaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.

SMILES: N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(=O)(O)OCCCCCCS)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

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

InChI: InChI=1S/C30H56NO23PS/c31-13-16(36)25(52-30-24(44)18(38)15(35)12(51-30)9-47-29-23(43)17(37)14(34)10(7-32)49-29)11(8-33)50-28(13)53-26-21(41)19(39)20(40)22(42)27(26)54-55(45,46)48-5-3-1-2-4-6-56/h10-30,32-44,56H,1-9,31H2,(H,45,46)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 401.0 Ų
- LogP: -11.0