Mearnsitrin
Basic information
- CAS
30484-88-9- Standard SMILES
COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O- InChIKey
NAQNISJXKDSYJD-DHWIRCOFSA-N- Molecular formula
- C22H22O12
- Average molar mass
- 478.4 g/mol
- Monoisotopic mass
- 478.11112613
Overview
Mearnsitrin is a glycoside and a member of flavonoids.
Names & identifiers
- Preferred name
- Mearnsitrin
- IUPAC
- 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
- English name
- 2-(4-Methoxy-3,5-dihydroxyphenyl)-3-(6-deoxy-α-L-mannopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
- Molecular formula
- C22H22O12
- Molecular weight
- 478.4
Names & synonyms
Mearnsitrin30484-88-9DTXSID301318239RefChem:1088894DTXCID3017480262-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneCHEMBL3109438Mearncitrin4H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-Mearnsetin 3-rhamnoside; Myricetin 4'-methyl ether-3-O-rhamnosideMEGxp0_000937orb1685050
Show more names
Mearnsetin 3-rhamnosideMearnsitrin >=95% (LC/MS-ELSD)Myricetin 4'-methyl ether-3-O-rhamnoside3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-3',5,5',7-tetrahydroxy-4'-methoxyflavone2-(4-Methoxy-3,5-dihydroxyphenyl)-3-(6-deoxy-α-L-mannopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-
SCHEMBL30192627ACon1_001228TMA0716CHEBI:167827HY-N3309BDBM50446574LMPK12112501AKOS032962125
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 776
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Physicochemical properties
- Boiling point
- 861.2 · 861.2±65.0 °C(Predicted)
- Density
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 6.16 · 6.16±0.40(Predicted)
- form
- solid
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChIKey
- NAQNISJXKDSYJD-DHWIRCOFSA-N
- SMILES
- COc1c(O)cc(cc1O)C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c4c(O)cc(O)cc4O2
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesMearnsitrin is a flavonoid isolated from the stems of Emilia sonchifolia DC. and is known to be a natural antioxidant.
Additional notes
DefinitionChEBI: Mearnsitrin is a glycoside and a member of flavonoids.
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