brassicine

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IUPAC Name :3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
InChI :InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1
Std.InChI: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1
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InChIKey :YCUNOXSUHVGZRI-XMHBHJPIBU
Std.InChIKey: YCUNOXSUHVGZRI-XMHBHJPISA-N
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SMILES :COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Molar Refractivity :111.94 ± 0.3 cm3 (est)
Parachor :885.7 ± 6.0 cm3 (est)
Index of Refraction :1.724 ± 0.02 (est)
Surface Tension :97.0 ± 3.0 dyne/cm (est)
Density :1.695 ± 0.06 g/cm3 (est)
Polarizability :44.37 ± 0.5 10-24cm3 (est)