6''-O-Malonylglycitin

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Also known as: Malonylglycitin, Glycitin 6''-o-malonate, Glycitein 6''-o-malonylglucoside, 7625lxb9m8, 3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid, Malonyl glycitin

Molecular Formula

C₂₅H₂₄O₁₃

Molecular Weight

532.4 g/mol

InChI Key

OWMHCYFEIJPHFB-GOZZSVHWSA-N

FDA UNII

7625LXB9M8

malonylglycitin 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

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

2.1.2 InChI

InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1

2.1.3 InChI Key

OWMHCYFEIJPHFB-GOZZSVHWSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O

2.1.5 Isomeric SMILES

COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

7625LXB9M8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Malonylglycitin

2. Glycitin 6''-o-malonate

3. Glycitein 6''-o-malonylglucoside

4. 7625lxb9m8

5. 3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic Acid

6. Malonyl Glycitin

7. 4h-1-benzopyran-4-one, 7-((6-o-(2-carboxyacetyl)-.beta.-d-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-6-methoxy-

8. 4h-1-benzopyran-4-one, 7-[[6-o-(2-carboxyacetyl)-.beta.-d-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-6-methoxy-

9. Unii-7625lxb9m8

10. Chebi:80374

11. Dtxsid701314722

12. Zinc30730350

13. Q27149386

14. Malonyl Glycitin (constituent Of Soy Isoflavones) [dsc]

15. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-1-benzopyran-7-yl 6-o-(carboxyacetyl)-beta-d-glucopyranoside

16. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-8-yl 6-o-(carboxyacetyl)-.beta.-d-glucopyranoside

17. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-8-yl 6-o-(carboxyacetyl)-beta-d-glucopyranoside

18. 3-oxo-3-{[(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]methoxy}propanoic Acid

19. 4h-1-benzopyran-4-one, 7-((6-o-(2-carboxyacetyl)-beta-d-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-6-methoxy-

2.4 Create Date

2008-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₄O₁₃
Molecular Weight	532.4 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Exact Mass	532.12169082 g/mol
Monoisotopic Mass	532.12169082 g/mol
Topological Polar Surface Area	199 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	898
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