Molecule ID: 86289286

IUPAC Name: [(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(1S)-1,2-dihydroxyethyl]-6-[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-5,6-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-4-yl] 2-aminoethyl hydrogen phosphate

Description: The molecule is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown. It is an oligosaccharide phosphate and an amino tetrasaccharide.

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

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

InChI: InChI=1S/C30H55N2O26P/c1-8(37)32-13-16(42)14(40)11(6-35)51-28(13)57-26-24(58-59(48,49)50-3-2-31)19(45)21(9(38)4-33)54-30(26)55-23-20(46)27(47)53-22(10(39)5-34)25(23)56-29-18(44)17(43)15(41)12(7-36)52-29/h9-30,33-36,38-47H,2-7,31H2,1H3,(H,32,37)(H,48,49)/t9-,10-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20-,21+,22+,23+,24-,25+,26-,27-,28+,29-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 459.0 Ų
- LogP: -12.9