Chrysin-7-O-beta-D-glucoronide

C₂₁H₁₈O₁₀CAS 35775-49-6430.37 g/mol

Open in Covalent MOL file

Acetal Alcohol Carboxylic acid Ether Phenol

Properties

Molecular formula: C₂₁H₁₈O₁₀
Molar mass: 430.37 g/mol
Exact mass: 430.0900 Da
logP: 0.44Crippen estimate
Polar surface area: 166.9 Å²
H-bond donors / acceptors: 5 / 9
Rotatable bonds: 4
Stereocentres: S, R, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

35775-49-6

SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChIKey

IDRSJGHHZXBATQ-ZFORQUDYSA-N

InChI

InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.42 (m, J = 7.7, 1.6 Hz, 2H), 7.33 (m, J = 7.7 Hz, 2H), 7.26 (m, J = 7.7, 1.6 Hz, 1H), 6.96 (d, J = 7.0 Hz, 1H), 6.28 (d, J = 1.6 Hz, 1H), 6.23 (d, J = 1.6 Hz, 1H), 5.67 (s, 1H), 5.30 (br s, 1H), 5.02 (d, J = 7.0 Hz, 1H), 4.91 (t, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.71 (m, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 190.8, 177.0, 166.1, 161.6, 159.7, 156.4, 137.5, 128.4, 127.7, 126.1, 123.7, 107.0, 97.2, 96.0, 87.7, 86.2, 78.1, 77.6, 75.1.

[M + H]+

[M + H]+ Calcd for C21H19O10 431.0973

[M + Na]+

[M + Na]+ Calcd for C21H18NaO10 453.0792

[M − H]−

[M − H]− Calcd for C21H17O10 429.0827

Elemental analysis

Anal. Calcd for C21H18O10: C, 58.61; H, 4.22.