Structure Database (LMSD)

Common Name
Genistein 7-O-apiosyl-(1->6)-glucoside
Systematic Name
Synonyms
  • Ambocin
LM ID
LMPK12050175
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
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)
UXJMURXRQMFKJC-JEQMPJCPSA-N
InChi (Click to copy)
InChI=1S/C26H28O14/c27-9-26(35)10-38-25(23(26)34)37-8-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-7-14(19(18)30)11-1-3-12(28)4-2-11/h1-7,17,20-25,27-29,31-35H,8-10H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1
SMILES (Click to copy)
C1(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO[C@H]2[C@H](O)[C@](CO)(O)CO2)C=C(O)C2C(=O)C(C3C=CC(O)=CC=3)=COC=2C=1

Other Databases

CHEBI ID
184588
METABOLOMICS ID
FLIAAAGS0010
PubChem CID
5491738

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 2.56
Molar Refractivity 137.97

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Created at
-
Updated at
31st May 2024