Khellol Glucoside
Basic information
- CAS
17226-75-4- Standard SMILES
COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12- InChIKey
SJRACCTZSAUMGO-WIMVFMHDSA-N- Molecular formula
- C19H20O10
- Average molar mass
- 408.4 g/mol
- Monoisotopic mass
- 408.10564683
Overview
Khellol glucoside is an organic heterotricyclic compound and an oxacycle.
Names & identifiers
- Preferred name
- Khellol Glucoside
- IUPAC
- 4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one
- English name
- khelloside
- Molecular formula
- C19H20O10
- Molecular weight
- 408.36
Names & synonyms
KHELLOSIDEKhellol glucoside17226-75-4KhellosidumKhelleninKhellolglucosidekelosidoZX4FRZ5WJPNSC-829074-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-oneDTXSID408784027-Hydroxymethyl-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one glucoside
Show more names
khellolglucosidKhelloside >=95% (LC/MS-ELSD)[4-Methoxy-5-oxo-5H-furo[3,2-g][1]benzopyran-7-yl]methyl β-D-glucopyranoside7-[(β-D-Glucopyranosyloxy)methyl]-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one4-Methoxy-7-[(β-D-glucopyranosyloxy)methyl]-5H-furo[3,2-g][1]benzopyran-5-one5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(β-D-glucopyranosyloxy)methyl]-4-methoxy-
4-methoxy-7-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)furo(3,2-g)chromen-5-one4-methoxy-7-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)furo(3,2-g)chromen-5-one4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]furo[3,2-g]chromen-5-oneRefChem:40511DTXCID801016450241-263-3Khellinin4-Methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-5H-furo[3,2-g]chromen-5-one
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 638
Physicochemical properties
- Melting point
- 179 ° · 179°
- Boiling point
- 665.8 · 665.8±55.0 °C(Predicted)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 12.93 · 12.93±0.70(Predicted)
- form
- solid
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChIKey
- SJRACCTZSAUMGO-WIMVFMHDSA-N
- SMILES
- COc1c2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2cc4occc14
- FDA UNII
- 4 FRZ5WJP · ZX4FRZ5WJP
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H410
- Precautionary statements
- 273 · P273-P501
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- Toxicity
- mouse,LD50,intramuscular,178mg/kg (178mg/kg),Journal of Drug Research. Vol. 7(2), Pg. 1, 1975.
- risk_code
- 22-50
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H410
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P501
Chemistry & industry
Applications
Usesmetabolomicsvitamins, nutraceuticals, and natural products
Additional notes
DefinitionChEBI: Khellol glucoside is an oxacycle and an organic heterotricyclic compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…