Structure Database (LMSD)

Common Name
Daidzein 7-O-glucoside-4'-O-apioside
Systematic Name
Synonyms
LM ID
LMPK12050021
Status
Active
Exact Mass
Calculate m/z
548.152995
Formula
C26H28O13
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
CLSSVAPYJUYEAY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c27-8-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-9-16(19(15)29)12-1-3-13(4-2-12)37-25-23(33)26(34,10-28)11-36-25/h1-7,9,18,20-25,27-28,30-34H,8,10-11H2
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)C=CC2C(=O)C(C3C=CC(OC4OCC(CO)(O)C4O)=CC=3)=COC=2C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FLIA1AGS0009
PubChem CID
183927

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 457.01
Topological Polar Surface Area 212.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.50
Molar Refractivity 136.40

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Updated at
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