Structure Database (LMSD)

Common Name
Homobutein 4'-O-glucoside
Systematic Name
4,2',4'-Trihydroxy-3-methoxychalcone 4'-O-glucoside
Synonyms
LM ID
LMPK12120150
Formula
C22H24O10
Exact Mass
Calculate m/z
448.13695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QRLWURDRMWEQGI-HSZDDKRZSA-N
InChi (Click to copy)
InChI=1S/C22H24O10/c1-30-21-15(31-22-20(29)19(28)18(27)16(10-23)32-22)9-7-13(17(21)26)14(25)8-4-11-2-5-12(24)6-3-11/h2-9,16,18-20,22-24,26-29H,10H2,1H3/b8-4+/t16-,18-,19+,20-,22-/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=1OC

Other Databases

METABOLOMICS ID
FL1C3AGS0005
PubChem CID
42607559

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 397.06
Topological Polar Surface Area 168.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.90
Molar Refractivity 113.58

Admin

Created at
-
Updated at
5th Oct 2021