Basic information
- CAS
50787-09-2- Standard SMILES
CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H]1O- InChIKey
HMQPEDMEOBLSQB-RCBHQUQDSA-N- Molecular formula
- C14H25NO11
- Average molar mass
- 383.35 g/mol
- Monoisotopic mass
- 383.14276061
Overview
Beta-D-Galp-(1->3)-alpha-D-GlcpNAc is a beta-D-Galp-(13)-D-GlcpNAc in which the N-acetylaminoglucose moiety has alpha configuration. It is functionally related to a beta-D-galactose and a N-acetyl-alpha-D-glucosamine.
Names & identifiers
- Preferred name
- lacto-N-biose I
- IUPAC
- N-[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
Names & synonyms
N-[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamideN-((2S,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-3-yl)acetamideGlyTouCan:G21469TERefChem:1048367G21469TElacto-N-biose I2-Acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-D-glucopyranoseGal(b1-3)a-GlcNAc2-Acetamido-2-deoxy-3-O-(b-D-galactopyranosyl)-D-glucopyranoseSCHEMBL5518959CHEBI:145593beta-delta-Gal-(1->3)-delta-GlcNAc
Show more names
beta-D-Galp-(1->3)-alpha-D-GlcpNAcN-[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamideO-beta-D-Galactopyranosyl-(1->3)-N-acetylglucosamine2-acetamido-2-deoxy-3-O-b-D-galactopyranosyl-D-glucoseO-beta-delta-Galactopyranosyl-(1->3)-N-acetylglucosaminebeta-delta-Galactopyranosyl-(1->3)-N-acetyl-delta-glucosamine2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranose2-acetamido-2-deoxy-3-O-beta-delta-galactopyranosyl-delta-glucose
Properties
Computed structural properties
- XLogP
- -4.2
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 480
Experimental & physicochemical properties
Physical DescriptionSolid
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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