6''-O-Acetylglycitin

Synopsis, Chemistry

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Also known as: Acetylglycitin, 134859-96-4, Glycitin 6''-o-acetate, Glycitein 6''-o-acetylglucoside, 6-o-acetylglycitin, 1pdf3a7uie

Molecular Formula

C₂₄H₂₄O₁₁

Molecular Weight

488.4 g/mol

InChI Key

DUBPGEJGGVZKDD-PFKOEMKTSA-N

FDA UNII

1PDF3A7UIE

acetylglycitin is a natural product found in Glycine and Glycine max with data available.

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

2.1.3 InChI Key

DUBPGEJGGVZKDD-PFKOEMKTSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O

2.1.5 Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O

2.2 Other Identifiers

2.2.1 UNII

1PDF3A7UIE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Acetylglycitin

2. 134859-96-4

3. Glycitin 6''-o-acetate

4. Glycitein 6''-o-acetylglucoside

5. 6-o-acetylglycitin

6. 1pdf3a7uie

7. Glycitein 7-(6-o-acetyl-beta-d-glucopyranoside)

8. Acetyl Glycitin (constituent Of Soy Isoflavones) [dsc]

9. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl Acetate

10. 7,4'-dihydroxy-6-methoxyisoflavone 7-o-(6''-acetylglucoside)

11. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-7-yl 6-o-acetyl-.beta.-d-glucopyranoside

12. Unii-1pdf3a7uie

13. Acetyl Glycitin

14. Dtxsid70928782

15. Chebi:133348

16. Hy-n4072

17. Zinc15657768

18. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-7-yl 6-o-acetyl-beta-d-glucopyranoside

19. Glycitein 7-(6-o-acetyl-beta-d-glucoside)

20. Cs-0030646

21. Glycitein 7-o-beta-d-(6''-o-acetyl)glucoside

22. Glycitein 7-o-beta-d-(6''-o-acetyl)glucopyranoside

23. Q27252719

24. Glycitein 7-(6-o-acetyl-.beta.-d-glucopyranoside)

25. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-1-benzopyran-7-yl 6-o-acetylhexopyranoside

26. ((2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-7-yloxy)tetrahydro-2h-pyran-2-yl)methyl Acetate

27. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-7-yl]oxy}oxan-2-yl]methyl Acetate

28. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-1-benzopyran-7-yl 6-o-acetyl-beta-d-glucopyranoside

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₄O₁₁
Molecular Weight	488.4 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	488.13186158 g/mol
Monoisotopic Mass	488.13186158 g/mol
Topological Polar Surface Area	161 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	792
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