Brassicin

CAS Registry Number®

6743-96-0

CAS Name

Brassicin

Molecular Formula

C22H22O12

Molecular Mass

478.40

Cite this Page

Brassicin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6743-96-0 (retrieved 2024-11-24) (CAS RN: 6743-96-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    214-216 °C

Source(s)

Other Names and Identifiers

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

InChIKey

InChIKey=YCUNOXSUHVGZRI-XMHBHJPISA-N

SMILES

O=C1C=2C(OC(=C1O)C3=CC(OC)=C(O)C=C3)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC2O

Canonical SMILES

O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(OC)C4

Other Names for this Substance

  • 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
  • Flavone, 3,4′,5,7-tetrahydroxy-3′-methoxy-, 7-β-D-glucopyranoside
  • 7-(β-D-Glucopyranosyloxy)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
  • Brassicin
  • Brassicine

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