Molecule ID: 44602463

IUPAC Name: (2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfooxyphenyl)chromen-6-yl]oxyhexanoic acid

Description: The molecule is a polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen. It has a role as a carbohydrate allergen. It is a conjugate acid of a 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate.

SMILES: O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COc1ccc2occ(-c3ccccc3OS(=O)(=O)O)c(=O)c2c1O

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

InChI: InChI=1S/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/t11-,17+,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 246.0 Ų
- LogP: -0.5