Molecule ID: 51351672

IUPAC Name: (2R,4R,5R,6R)-6-[(1R)-2-[[(2S,4R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-4-yl]oxy]-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a carbohydrate acid comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) having a 5-deoxy-4-epi-2,3-dehydro-Kdo moiety attached via an unusual (4->8) non-glycosidic linkage. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.

SMILES: O=C(O)C1=C[C@H](OC[C@@H](O)[C@H]2O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]2O)C[C@@H]([C@H](O)CO)O1

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

InChI: InChI=1S/C16H24O13/c17-4-8(19)10-1-6(2-11(28-10)14(22)23)27-5-9(20)13-12(21)7(18)3-16(26,29-13)15(24)25/h2,6-10,12-13,17-21,26H,1,3-5H2,(H,22,23)(H,24,25)/t6-,7-,8-,9-,10+,12-,13-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 224.0 Ų
- LogP: -3.3