Melibiose
Basic information
- CAS
5340-95-4- Standard SMILES
OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O- InChIKey
DLRVVLDZNNYCBX-ABXHMFFYSA-N- Molecular formula
- C12H22O11
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.11621151
Overview
Melibiose is a glycosylglucose formed by an alpha-(16)-linkage between D-galactose and D-glucose. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite and an elastin-laminin receptor agonist.
Names & identifiers
- Preferred name
- Melibiose
- IUPAC
- (3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
- English name
- Melibiose
- Molecular formula
- C12H22O11
- Molecular weight
- 342.3
Names & synonyms
melibiose6-O-(alpha-D-Galactopyranosyl)-D-glucopyranoseCHEBI:28053GlyTouCan:G09165XBD-Glucose, 6-O-alpha-D-galactopyranosyl-alpha-D-galactopyranosyl-1-6-D-glucopyranoseRefChem:810887DTXCID901437192G09165XB(2R,3R,4S,5S)-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxane-2,3,4,5-tetrol(3R,4S,5S,6R)-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxane-2,3,4,5-tetrol(3R,4S,5S,6R)-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxane-2,3,4,5-tetrol
Show more names
D-Glucopyranose, 6-O-α-D-galactopyranosyl-
209-568-6585-99-99B1VBE526ID-MelibioseDTXSID101014653NSC-2028D-(+)-MelibioseD-mellibiose
Database identifiers
Properties
Computed structural properties
- XLogP
- -4.7
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 382
Experimental & physicochemical properties
CosmeticsCosmetic ingredients (Melibiose) -> CIR (Cosmetic Ingredient Review)
Collision Cross Section
174.8 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
176.8 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
181.14 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
177.3 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
164.96 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
178 Ų [M-H]-
Physicochemical properties
- Boiling point
- 662.8 · 662.8±55.0 °C(Predicted)
- Density
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- pka
- 12.1 · 12.10±0.70(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Melibiose
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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