Molecule ID: 46931157

IUPAC Name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an amino hexasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a branched sequence, with one phosphate group attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide.

SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@@H]([C@H](O)CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O

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

InChI: InChI=1S/C48H77N2O42P/c1-13(54)49-25-32(67)29(64)23(84-39(25)69)11-81-40-26(50-14(2)55)33(68)38(92-93(78,79)80)24(85-40)12-83-46(42(72)73)5-21(30(65)36(89-46)19(60)9-53)87-48(44(76)77)6-22(86-47(43(74)75)4-16(57)28(63)35(90-47)18(59)8-52)31(66)37(91-48)20(61)10-82-45(41(70)71)3-15(56)27(62)34(88-45)17(58)7-51/h15-40,51-53,56-69H,3-12H2,1-2H3,(H,49,54)(H,50,55)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,78,79,80)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40-,45-,46-,47-,48-/m1/s1

Molecular Properties:
- Polar Surface Area: 720.0 Ų
- LogP: -13.8