1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

• ChemBase ID: 128209
• Molecular Formular: C19H18O11
• Molecular Mass: 422.33962
• Monoisotopic Mass: 422.0849114
• SMILES: c1c2c(cc(c1O)O)oc1cc(c(c(c1c2=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O
• InChI: InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
• InChIKey: AEDDIBAIWPIIBD-ZJKJAXBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one
• IUPAC Traditional name: mangiferin
• Synonyms: 1,3,6,7-Tetrahydroxyxanthone C2-β-D-glucoside; Mangiferin from Mangifera indica bark; Mangiferin; Mangiferin

Database IDs

• CAS Number: 4773-96-0
• MDL Number: MFCD00075656
• PubChem SID: 24896855; 162222518
• PubChem CID: 5281647
• CHEBI ID: 6682
• CHEMBL: 455364
• Unique Ingredient Identifier: 1M84LD0UMD
• Wikipedia Title: Mangiferin

CALCULATED PROPERTIES

• Acid pKa: 6.977352
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -0.37615713
• LogD (pH = 7.4): -1.0636606
• Log P: -0.36194196
• Molar Refractivity: 97.8582 cm^3
• Polarizability: 38.200047 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Safety Information

• RTECS: OP1927800
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3462
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3462 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C19H18O11