Monofuco-lacto-N-hexaose
Basic information
- CAS
96656-34-7- Standard SMILES
CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)C[C@H]1OO[C@H]1O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O- InChIKey
GKEWHGPIQCSUCC-JJGOEJEFSA-N- Molecular formula
- C46H78N2O35
- Average molar mass
- 1,219.1 g/mol
- Monoisotopic mass
- 1,218.4385122
Overview
Monofucosyllacto-N-hexaose is an oligosaccharide.
Names & identifiers
- Preferred name
- Monofuco-lacto-N-hexaose
- IUPAC
- N-[(1R,2R,3R,4R,6R)-6-[(2R,3R,4R,5R,6R)-4-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]peroxy-4-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]acetamide
- English name
- Fucosyllacto-N-hexaose III from human
- Molecular formula
- C46H78N2O35
- Molecular weight
- 1219.11
Names & synonyms
Monofuco-lacto-N-hexaoseRefChem:159575monofucosyllacto-n-hexaoseMLFNH IIISCHEMBL22748801CHEBI:88463OM05898DA-75671NS00121635Q27160341O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-beta-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-GlucoseO-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-beta-delta-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose
Show more names
FLNHIIIfucosyllacto-N-hexaose IIIMonofucosyllacto-N-hexaose IIIFucosyllacto-N-hexaose III from human
Properties
Computed structural properties
- XLogP
- -12.9
- Topological polar surface area
- 591 Ų
- Hydrogen bond donors
- 22
- Hydrogen bond acceptors
- 35
- Rotatable bonds
- 24
- Heavy atoms
- 83
- Formal charge
- 0
- Complexity
- 2,030
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 1551 · 1551.0±65.0 °C(Predicted)
- Density
- 1.73 · 1.73±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 12.39 · 12.39±0.20(Predicted)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Applications
UsesMonofucosyllacto-N-hexaose III (MFLNH III) is a kind of neutral human milk oligosaccharides (HMO)[1].
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Compound notes
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