BIRD-PRD_900068: lactose-3'-sulfate

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900068
• Status: Status: REF ONLY
• Name: lactose-3'-sulfate

BIRD information

• Type: Oligosaccharide / Glycan component

Details

• oligosaccharide

• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₁₂H₂₂O₁₄S / Formula weight: 422.36

• Others: Type: saccharide

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: C1(C(C(C(C(CO)O1)O)OS(=O)(O)=O)O)OC2C(C(C(O)OC2CO)O)O
• CACTVS 3.385: OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
• OpenEye OEToolkits 2.0.7: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)OS(=O)(=O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@H]1O
• OpenEye OEToolkits 2.0.7: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)OS(=O)(=O)O)O)O

InChI

• InChI 1.03: InChI=1S/C12H22O14S/c13-1-3-5(15)10(26-27(20,21)22)8(18)12(24-3)25-9-4(2-14)23-11(19)7(17)6(9)16/h3-19H,1-2H2,(H,20,21, 22)/t3-,4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1

InChIKey

• InChI 1.03: ZMPFTLRVVIHHOO-QFKDBGNMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose
• OpenEye OEToolkits 2.0.7: [(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxid anyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate

PDB entries

Showing all 3 items

PDB-1ww5:
Agrocybe cylindracea galectin complexed with 3'-sulfonyl lactose

PDB-4ym2:
Crystal structure of the human galectin-4 C-terminal carbohydrate recognition domain in complex with lactose-3'-sulfate

PDB-5duw:
Crystal structure of the human galectin-4 N-terminal carbohydrate recognition domain in complex with lactose-3'-sulfate