ChemComp-3HD: 1,5-anhydro-3-O-methyl-D-mannitol

Basic information

• Entry: Database: PDB chemical components / ID: 3HD
• Name: Name: 1,5-anhydro-3-O-methyl-D-mannitol / Synonyms: 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL

Chemical information

Composition

Formula: C₇H₁₄O₅ / Number of atoms: 26 / Formula weight: 178.183 / Formal charge: 0

• Others: Type: D-saccharide / PDB classification: ATOMS / Three letter code: 3HD

History

Create component	Jun 30, 2006
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

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

Details

SMILES

• ACDLabs 10.04: O(C)C1C(O)C(OCC1O)CO
• CACTVS 3.341: CO[CH]1[CH](O)CO[CH](CO)[CH]1O
• OpenEye OEToolkits 1.5.0: COC1C(COC(C1O)CO)O

SMILES CANONICAL

• CACTVS 3.341: CO[C@@H]1[C@H](O)CO[C@H](CO)[C@H]1O
• OpenEye OEToolkits 1.5.0: CO[C@@H]1[C@@H](CO[C@@H]([C@H]1O)CO)O

InChI

• InChI 1.03: InChI=1S/C7H14O5/c1-11-7-4(9)3-12-5(2-8)6(7)10/h4-10H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1

InChIKey

• InChI 1.03: GWYGLRYBQUSWAT-DBRKOABJSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 1,5-anhydro-3-O-methyl-D-mannitol
• OpenEye OEToolkits 1.5.0: (2R,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-oxane-3,5-diol

PDB entries

Showing all 1 items

PDB-2hgo:
NMR structure of Cassiicolin