Basic information
- Standard SMILES
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
OWMHCYFEIJPHFB-GOZZSVHWSA-N- Molecular formula
- C25H24O13
- Average molar mass
- 532.4 g/mol
- Monoisotopic mass
- 532.12169083
Overview
Malonylglycitin is a glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. It has a role as a plant metabolite. It is a malonate ester, a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative and a glycosyloxyisoflavone. It is functionally related to a glycitin.
Names & identifiers
- Preferred name
- 6''-O-Malonylglycitin
- IUPAC
- 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
- English name
- 6''-O-MALONYLGLYCITIN
- Molecular formula
- C25H24O13
- Molecular weight
- 532.45
Names & synonyms
Malonylglycitin6''-O-MALONYLGLYCITIN137705-39-6Glycitin 6''-O-Malonate7625LXB9M8UNII-7625LXB9M8CHEBI:803743-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 acid3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-8-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside3-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 acidMALONYL GLYCITIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]
Show more names
OWMHCYFEIJPHFB-UHFFFAOYSA-NGlycitin 6′′-O-Malonate, CAS 137705-39-67-[[6-O-(2-Carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-6-Methoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 7-6-O-(carboxyacetyl)-.beta.-D-glucopyranosyloxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one, 7-[[6-O-(2-carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-6-methoxy-
3-(4-HYDROXYPHENYL)-6-METHOXY-4-OXO-4H-CHROMEN-8-YL 6-O-(CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSIDE3-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 acid3-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 acidRefChem:103621MALONYL GLYCITIN (CONSTITUENT OF SOY ISOFLAVONES)OWMHCYFEIJPHFB-GOZZSVHWSA-N6"-O-malonylglycitinGlycitein 6''-O-Malonylglucoside
Database identifiers
- CAS
137705-39-6- PubChem CID
- 23724657
- DTXSID
DTXSID701314722- ChEBI
CHEBI:80374- UNII
- 7625LXB9M8
- Nikkaji
- J759.938B
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 898
Experimental & physicochemical properties
Melting Point162 °C
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 844.6 · 844.6±65.0 °C(Predicted)
- Density
- 1.571 · 1.571±0.06 g/cm3(Predicted)
- storage temp.
- -20 · Store at -20
- pka
- 2.7 · 2.70±0.32(Predicted)
- LogP
- 1.475 · 1.475 (est)
- FDA UNII
- 7625 LXB9M8 · 7625LXB9M8
- HS Code
- 2932990090 · 2932990090
Safety & regulation
Hazard information
Regulatory Information
4H-1-Benzopyran-4-one, 7-6-O-(carboxyacetyl)-.beta.-D-glucopyranosyloxy-3-(4-hydroxyphenyl)-6-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- hs_code
- 2932990090
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesA metabolite of isoflavone derivatives. A derivative of Glycitein (G635410). Inhibitor.
Suppliers9 total
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: A glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''.
Related reactions
1 records
Linked notes
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