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Grundinformationen
- Standard-SMILES
O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12- InChIKey
PLAPMLGJVGLZOV-VPRICQMDSA-N- Summenformel
- C21H20O11
- Durchschnittliche Molmasse
- 448,38 g/mol
- Monoisotopische Masse
- 448,10056146
Namen und Bezeichner
- Bevorzugter Name
- Orientin
- IUPAC
- (1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol
Datenbank-Bezeichner
- CAS
28608-75-5- PubChem CID
- 5281675
- DTXSID
DTXSID60182790- ChEMBL
CHEMBL520866- ChEBI
CHEBI:7781- UNII
- IAX93XCW6C
- EC Number
- 608-227-2
- Nikkaji
- J17.734B
Eigenschaften
Physikochemische Eigenschaften
- Melting point
- 260 · 260-285°C
- Boiling point
- 816.1 · 816.1±65.0 °C(Predicted)
- Density
- 1.759 · 1.759±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- 1 M · 1 M NaOH: soluble1mg/mL, clear, yellow-orange
- pka
- 6.24 · 6.24±0.40(Predicted)
- form
- powder
- color
- yellow
- Stability
- Hygroscopic
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChIKey
- PLAPMLGJVGLZOV-FYNBPVOANA-N
- SMILES
- C12OC(=CC(=O)C=1C(=CC(O)=C2[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)O)C1C=CC(O)=C(O)C=1 |&1:12,13,15,16,18,r|
- LogP
- 1.58 · 1.580 (est)
- FDA UNII
- 93 XCW6C · IAX93XCW6C
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- RTECS
- 3009300 · DJ3009300
- HS Code
- 29389090 · 29389090
- Storage Class
- 11 · 11 - Combustible Solids
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