Structure Database (LMSD)

Common Name
Daidzein 7-O-glucoside-4'-O-apioside
Systematic Name
7,4'-Dihydroxyisoflavone 7-O-glucoside-4'-O-apioside
Synonyms
  • Neobanin
LM ID
LMPK12050021
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152995
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Neorautanenia amboensis (#1888375)
Magnoliopsida (#3398)
Isoflavone Glycosides from Neorautanenia amboensis,
J Nat Prod, 1986
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
CLSSVAPYJUYEAY-YRCFQSNFSA-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/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
SMILES (Click to copy)
O[C@]1(CO)CO[C@@H](OC2=CC=C(C3C(C4=C(C=C(C=C4)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)OC=3)=O)C=C2)[C@@H]1O

Other Databases

METABOLOMICS ID
FLIA1AGS0009
PubChem CID
20056176

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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Created at
-
Updated at
31st May 2024