Mannosyl(9)-N-acetylglucosamine
Basic information
- CAS
70158-33-7- Standard SMILES
CC(=O)N[C@@H](C=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O- InChIKey
ITFSNTMIZQUALH-BYBYOKTNSA-N- Molecular formula
- C62H105NO51
- Average molar mass
- 1,680.5 g/mol
- Monoisotopic mass
- 1,679.5653479
Names & identifiers
- Preferred name
- Mannosyl(9)-N-acetylglucosamine
- IUPAC
- N-[(2R,3R,4S,5R)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-1-oxo-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
- English name
- mannosyl(9)-N-acetylglucosamine
- Molecular formula
- C62H105NO51
- Molecular weight
- 1680.47
Names & synonyms
Mannosyl(9)-N-acetylglucosamineMan9GlcNAcMan(9)glcnacN-Acetylglucosamine-mannose(9)70158-33-7DTXSID60220429RefChem:155690DTXCID10142920SCHEMBL29500462alpha-D-Mannopyranosyl-(1->5)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)]-[alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucoseD-Glucose, O-alpha-D-mannopyranosyl-(1-2)-O-alpha-D-mannopyranosyl-(1-2)-O-alpha-D-mannopyranosyl-(1-2)-O-(O-alpha-D-mannopyranosyl-(1-2)-O-alpha-D-mannopyranosyl-(1-3)-O-(O-alpha-D-mannopyranosyl-(1-2)-alpha-D-mannopyranosyl-(1-6))-alpha-D-mannopyranosyl-(1-6))-O-beta-D-mannopyranosyl-(1-4)-2-(acetylamino)-2-deoxy-D-Glucose, O-α-D-mannopyranosyl-(1→2)-O-α-D-mannopyranosyl-(1→3)-O-[O-α-D-mannopyranosyl-(1→2)-α-D-mannopyranosyl-(1→6)]-O-α-D-mannopyranosyl-(1→6)-O-[O-α-D-mannopyranosyl-(1→2)-O-α-D-mannopyranosyl-(1→2)-α-D-mannopyranosyl-(1→3)]-O-β-D-mannopyranosyl-(1→4)-2-(acetylamino)-2-deoxy-
Properties
Computed structural properties
- XLogP
- -17.8
- Topological polar surface area
- 839 Ų
- Hydrogen bond donors
- 32
- Hydrogen bond acceptors
- 51
- Rotatable bonds
- 33
- Heavy atoms
- 114
- Formal charge
- 0
- Complexity
- 2,900
Physicochemical properties
- Density
- 1.85 · 1.85±0.1 g/cm3(Predicted)
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