Molecule ID: 70678717

IUPAC Name: (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a carbohydrate acid derivative that consists of D-glucuronic acid having a 6-O-sulfo-N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It has a role as a mouse metabolite. It is an amino disaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C14H23NO15S/c1-3(16)15-5-7(18)6(17)4(2-27-31(24,25)26)28-14(5)30-10-8(19)9(20)13(23)29-11(10)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,13?,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 267.0 Ų
- LogP: -5.4