Structure Database (LMSD)

Systematic Name
7-Hydroxy-2',4',5'-trimethoxyisoflavone 7-O-glucoside
Synonyms
LM ID
LMPK12050064
Formula
C24H26O11
Exact Mass
Calculate m/z
490.147515
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)
UWRBYNRWXBTIBN-PFKOEMKTSA-N
InChi (Click to copy)
InChI=1S/C24H26O11/c1-30-15-8-18(32-3)17(31-2)7-13(15)14-10-33-16-6-11(4-5-12(16)20(14)26)34-24-23(29)22(28)21(27)19(9-25)35-24/h4-8,10,19,21-25,27-29H,9H2,1-3H3/t19-,21-,22+,23-,24-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C(OC)=CC(OC)=C(OC)C=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1LGS0001
PubChem CID
44257237

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 417.19
Topological Polar Surface Area 159.35
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 3.28
Molar Refractivity 125.13

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Created at
-
Updated at
19th Oct 2021