Malonylgenistin

HCID 15934091

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Grundinformationen

CAS: 51011-05-3
Standard-SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FRAUJUKWSKMNJY-RSEYPYQYSA-N
Summenformel: C24H22O13
Durchschnittliche Molmasse: 518,4 g/mol
Monoisotopische Masse: 518,10604076

Überblick

Malonylgenistin is a glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a malonate ester, a hydroxyisoflavone, a monosaccharide derivative and a glycosyloxyisoflavone. It is functionally related to a genistein 7-O-beta-D-glucoside.

Namen und Bezeichner

Bevorzugter Name: Malonylgenistin
IUPAC: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
Englischer Name: 6''-O-MALONYLGENISTIN
Summenformel: C24H22O13
Molmasse: 518.42

Namen und Synonyme

6''-O-MALONYLGENISTINMalonylgenistin51011-05-3Genistin MalonateGenistin 6''-O-Malonate7-O-Glucosyl-6''-malonyl Genistein2AUB85VT2KCHEBI:80372Genistein-7-o-beta-D-glucosyl-6''-o-malonateDTXSID2013168543-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)hexopyranoside

Weitere Namen anzeigen

6"-O-MalonylgenistinO-Malonylgenistin, 6''-Trelagliptin Impurity 866''-O-MALONYLGENISTIN USP/EP/BP6''-O-Malonylgenistin (Malonylgenistin

Propanedioic acid, 6'-ester with 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acidRefChem:925238DTXCID901746680Malonyl genistin (constituent of soy isoflavones)Malonyl-genistin6-O-MALONYLGENISTIN, FREE ACID3-Oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)propanoic acid

Datenbank-Bezeichner

CAS: 51011-05-3
PubChem CID: 15934091
DTXSID: DTXSID201316854
ChEMBL: CHEMBL3426722
ChEBI: CHEBI:80372
UNII: 2AUB85VT2K
Nikkaji: J485.134J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 210 Å²
H-Brücken-Donoren: 6
H-Brücken-Akzeptoren: 13
Frei drehbare Bindungen: 8
Schwere Atome: 37
Formalladung: 0
Komplexität: 882

Experimentelle und physikochemische Eigenschaften

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]

Physikochemische Eigenschaften

Siedepunkt: 880.2 · 880.2±65.0 °C(Predicted)
Dichte: 1.654 · 1.654±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
Aggregatzustand: Solid
pka: 2.7 · 2.70±0.32(Predicted)
Farbe: White to light yellow
LogP: 1.668 · 1.668 (est)

Sicherheit und Regulatorisches

Gefahrenhinweise

Regulatory Information · 1 Eintrag

4H-1-Benzopyran-4-one, 7-6-O-(carboxyacetyl)-.beta.-D-glucopyranosyloxy-5-hydroxy-3-(4-hydroxyphenyl)-: 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.