Structure Database (LMSD)

Systematic Name
4,6,4'-Trihydroxyaurone 6-rhamnoside
Synonyms
LM ID
LMPK12130027
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
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)
ZWKNCUQZWIAEDC-ZYRCZMEJSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(28-9)29-12-7-13(23)16-14(8-12)30-15(18(16)25)6-10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3/t9-,17-,19+,20+,21-/m0/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=CC(O)=CC=3)OC=1C=C(O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)C=C2O

Other Databases

METABOLOMICS ID
FL1AAAGS0001
PubChem CID
42607759

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 358.61
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.35
Molar Refractivity 104.69

Admin

Created at
-
Updated at
13th Oct 2021