Also known as: Daidzin 6''-o-malonate, 124590-31-4, 6''-o-malonyldaidzin, Malonyldaidzin, (-)-, 54ce6owe7a, Chebi:80371

Molecular Formula

C₂₄H₂₂O₁₂

Molecular Weight

502.4 g/mol

InChI Key

MTXMHWSVSZKYBT-ASDZUOGYSA-N

FDA UNII

54CE6OWE7A

malonyldaidzin is a natural product found in Glycine, Glycine max, and other organisms with data available.

1 2D Structure

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)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

2.1.2 InChI

InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1

2.1.3 InChI Key

MTXMHWSVSZKYBT-ASDZUOGYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

54CE6OWE7A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6''-o-malonyldaidzin

2.3.2 Depositor-Supplied Synonyms

1. Daidzin 6''-o-malonate

2. 124590-31-4

3. 6''-o-malonyldaidzin

4. Malonyldaidzin, (-)-

5. 54ce6owe7a

6. Chebi:80371

7. Malonyl Daidzin (constituent Of Soy Isoflavones) [dsc]

8. 3-oxo-3-(((2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-((3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)tetrahydro-2h-pyran-2-yl)methoxy)propanoic Acid

9. Malonyl Daidzin

10. Unii-54ce6owe7a

11. Chembl3426719

12. Dtxsid201319060

13. Hy-n4073

14. Zinc15060719

15. Cs-0030648

16. E88875

17. Q27149376

18. 3-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl 6-o-(carboxyacetyl)-beta-d-glucopyranoside

19. 3-(4-hydroxyphenyl)-4-oxo-4h-chromen-8-yl 6-o-(carboxyacetyl)-beta-d-glucopyranoside

20. 3-(4-hydroxyphenyl)-4-oxo-4h-chromen-8-yl 6-o-(carboxyacetyl)-.beta.-d-glucopyranoside

21. 3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic Acid

22. 4h-1-benzopyran-4-one, 7-[[6-o-(2-carboxyacetyl)-.beta.-d-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₂O₁₂
Molecular Weight	502.4 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	502.11112613 g/mol
Monoisotopic Mass	502.11112613 g/mol
Topological Polar Surface Area	189 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	850
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

Malonyldaidzin

Malonyldaidzin

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