Molecule ID: 122164826

IUPAC Name: 2-aminoethyl [(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate

Description: The molecule is an oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol and an oligosaccharide phosphate.

SMILES: NCCOP(=O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@@H](OC5[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]5O)O[C@@H]4CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C32H59N2O28P/c33-1-2-54-63(51,52)55-6-10-14(39)17(42)25(50)31(59-10)62-28-21(46)12(37)7(3-35)56-32(28)53-5-9-13(38)16(41)24(49)30(58-9)60-26-8(4-36)57-29(11(34)15(26)40)61-27-22(47)19(44)18(43)20(45)23(27)48/h7-32,35-50H,1-6,33-34H2,(H,51,52)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18?,19-,20-,21+,22-,23+,24+,25+,26-,27?,28+,29-,30-,31-,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 505.0 Ų
- LogP: -15.8