Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-6-methoxyisoflavone 7-O-rhamnoside
Synonyms
LM ID
LMPK12050369
Formula
C22H22O9
Exact Mass
Calculate m/z
430.126385
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)
DAPATAKSYUBCLS-HSUOWHDTSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-10-16(23)19(26)20(27)22(30-10)31-14-8-13-15(18(25)21(14)28-2)17(24)12(9-29-13)11-6-4-3-5-7-11/h3-10,16,19-20,22-23,25-27H,1-2H3/t10-,16-,19+,20+,22-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C(OC)=C(O)C2C(=O)C(C3C=CC=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAE9GS0001
PubChem CID
44257339

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 365.01
Topological Polar Surface Area 140.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.71
Molar Refractivity 111.79

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Created at
-
Updated at
18th Oct 2021