Structure Database (LMSD)

Common Name
Daidzein 7-O-apiosyl-(1->6)-glucoside
Systematic Name
Synonyms
  • Ambonin
LM ID
LMPK12050022
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152995
Status
Active
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)
VXFVOLUPWBOJSY-WJIQGHJMSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1
SMILES (Click to copy)
O[C@]1(CO)CO[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(C(=CO4)C4=CC=C(C=C4)O)=O)C=C3)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]1O

Other Databases

CHEBI ID
187075
METABOLOMICS ID
FLIA1AGS0010
PubChem CID
20055730

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 2.85
Molar Refractivity 136.30

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Created at
-
Updated at
31st May 2024