Structure Database (LMSD)

Common Name
Genistein 7-O-glucoside-4'-O-apioside
Systematic Name
Synonyms
  • Neobacin
LM ID
LMPK12050177
Formula
C26H28O14
Exact Mass
Calculate m/z
564.14791
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
MYYACPYOKARWKL-SZBHCROASA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-7-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-8-14(19(18)30)11-1-3-12(4-2-11)38-25-23(34)26(35,9-28)10-37-25/h1-6,8,17,20-25,27-29,31-35H,7,9-10H2/t17-,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=C4O)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

CHEBI ID
190384
METABOLOMICS ID
FLIAAAGS0012
PubChem CID
20056175

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 465.80
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.21
Molar Refractivity 138.06

Admin

Created at
-
Updated at
31st May 2024