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Also known as: Aloenin a, 38412-46-3, Aloearbonaside, An96cw6csu, 6-[4-hydroxy-2-methyl-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one, 2h-pyran-2-one, 6-[2-(.beta.-d-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-4-methoxy-

Molecular Formula

C₁₉H₂₂O₁₀

Molecular Weight

410.4 g/mol

InChI Key

KFJNVVJUICKJEQ-LQDZTQBFSA-N

FDA UNII

AN96CW6CSU

6-(4-hydroxy-2-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-methoxypyran-2-one is a natural product found in Aloe africana, Aloe nyeriensis, and other organisms with data available.

1 2D Structure

Aloenin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one

2.1.2 InChI

InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1

2.1.3 InChI Key

KFJNVVJUICKJEQ-LQDZTQBFSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O

2.1.5 Isomeric SMILES

CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

AN96CW6CSU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Aloenin A

2. 38412-46-3

3. Aloearbonaside

4. An96cw6csu

5. 6-[4-hydroxy-2-methyl-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one

6. 2h-pyran-2-one, 6-[2-(.beta.-d-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-4-methoxy-

7. 2h-pyran-2-one, 6-(2-(.beta.-d-glucopyranosyloxy)-4-hydroxy-6-methylphenyl)-4-methoxy-

8. Mfcd08275450

9. Unii-an96cw6csu

10. Aloenin A, Analytical Standard

11. Megxp0_001070

12. Acon0_001054

13. Acon1_000758

14. Dtxsid10191751

15. Chebi:176869

16. Hy-n0495

17. Zinc6070013

18. Aloenin, >=95% (lc/ms-elsd)

19. Ncgc00169388-01

20. Ac-34455

21. Cs-0009016

22. A831563

23. Brd-k20250782-001-01-4

24. 2h-pyran-2-one, 6-(2-(beta-d-glucopyranosyloxy)-4-hydroxy-6-methylphenyl)-4-methoxy-

25. 4-methoxy-6-(2'-beta-glucopyranosyloxy-4'-hydroxy-6'-methylphenyl)-2-pyrone

26. 6-[2-(beta-d-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-4-methoxy-2h-pyran-2-one

27. 6-(2-(.beta.-d-glucopyranosyloxy)-4-hydroxy-6-methylphenyl)-4-methoxy-2h-pyran-2-one

28. 6-[2-[(2s,3r,4s,5s,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-phenyl]-4-methoxy-pyran-2-one

29. 6-[4-hydroxy-2-methyl-6-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-4-methoxy-2-pyranone

30. Ncgc00169388-03!6-[4-hydroxy-2-methyl-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₂O₁₀
Molecular Weight	410.4 g/mol
XLogP3	0
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	410.12129689 g/mol
Monoisotopic Mass	410.12129689 g/mol
Topological Polar Surface Area	155 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	661
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1