Structure Database (LMSD)

HO O HO HO HO OH O O OH
Systematic Name
2',4',4-Trihydroxy-3'-prenylchalcone 4'-O-glucoside
Synonyms
LM ID
LMPK12120030
Formula
C26H30O9
Exact Mass
Calculate m/z
486.188985
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
HNRQFWQDRYQVNP-BAOGALEJSA-N
InChi (Click to copy)
InChI=1S/C26H30O9/c1-14(2)3-9-18-20(34-26-25(33)24(32)23(31)21(13-27)35-26)12-10-17(22(18)30)19(29)11-6-15-4-7-16(28)8-5-15/h3-8,10-12,21,23-28,30-33H,9,13H2,1-2H3/b11-6+/t21-,23-,24+,25-,26-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O)C=1C/C=C(/C)\C

References

Taxonomy Information

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

Other Databases

CHEBI ID
66712
METABOLOMICS ID
FL1C1AGS0011
PubChem CID
10096911

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 454.83
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 3.40
Molar Refractivity 130.16

Admin

Created at
-
Updated at
5th Oct 2021