Structure Database (LMSD)

Systematic Name
4,6,4'-Trihydroxy-7-methylaurone 4-rhamnoside
Synonyms
LM ID
LMPK12130026
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]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
QHCYSTGSLGXKMF-FEBSBVIASA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-9-13(24)8-14(31-22-20(28)19(27)17(25)10(2)29-22)16-18(26)15(30-21(9)16)7-11-3-5-12(23)6-4-11/h3-8,10,17,19-20,22-25,27-28H,1-2H3/t10-,17-,19+,20+,22-/m0/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=CC(O)=CC=3)OC=1C(C)=C(O)C=C2O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1

Other Databases

METABOLOMICS ID
FL1AAAGM0001
PubChem CID
42607758

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 375.91
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.66
Molar Refractivity 109.43

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Created at
-
Updated at
13th Oct 2021