Structure Database (LMSD)

Systematic Name
7-Hydroxy-5,4'-dimethoxy-8-methylisoflavone 7-O-rhamnoside
Synonyms
LM ID
LMPK12050339
Formula
C24H26O9
Exact Mass
Calculate m/z
458.157685
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)
FBUPXHQDNXCVLC-AISPUCENSA-N
InChi (Click to copy)
InChI=1S/C24H26O9/c1-11-16(33-24-22(28)21(27)19(25)12(2)32-24)9-17(30-4)18-20(26)15(10-31-23(11)18)13-5-7-14(29-3)8-6-13/h5-10,12,19,21-22,24-25,27-28H,1-4H3/t12-,19-,21+,22+,24-/m0/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)C1C=C(OC)C2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1C

Other Databases

METABOLOMICS ID
FLIABBGM0001
PubChem CID
44257328

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 399.61
Topological Polar Surface Area 129.89
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 4.32
Molar Refractivity 121.41

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Created at
-
Updated at
18th Oct 2021