Structure Database (LMSD)

HO HO HO O O OH O O
Systematic Name
6,4'-Dihydroxy-7-methylaurone 6-rhamnoside
Synonyms
LM ID
LMPK12130002
Formula
C22H22O8
Exact Mass
Calculate m/z
414.13147
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

String Representations

InChiKey (Click to copy)
QAHBZNNBXKMITG-FMQISDKFSA-N
InChi (Click to copy)
InChI=1S/C22H22O8/c1-10-15(30-22-20(27)19(26)17(24)11(2)28-22)8-7-14-18(25)16(29-21(10)14)9-12-3-5-13(23)6-4-12/h3-9,11,17,19-20,22-24,26-27H,1-2H3/t11-,17-,19+,20+,22-/m0/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=CC(O)=CC=3)OC=1C(C)=C(O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)C=C2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1A1AGM0001
PubChem CID
42607739

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 367.12
Topological Polar Surface Area 129.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 2.96
Molar Refractivity 107.76

Admin

Created at
-
Updated at
13th Oct 2021