Structure Database (LMSD)

Common Name
Genistin 6''-O-acetate
Systematic Name
7-(6-O-Acetyl-β-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12050167
Formula
C23H22O11
Exact Mass
Calculate m/z
474.116215
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glycine max (#3847)
Magnoliopsida (#3398)
Isoflavonoid constituents of soybeans and isolations of a new acetyl daidzein,
Agric Biol Chem, 1979

String Representations

InChiKey (Click to copy)
DXWGBJJLEDQBKS-LDBVRRDLSA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O1)C1C=C(O)C2C(=O)C(C3C=CC(O)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAAAGS0002
PubChem CID
5315831

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 397.25
Topological Polar Surface Area 178.19
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 3.24
Molar Refractivity 118.35

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Created at
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Updated at
2nd Dec 2024