Structure Database (LMSD)

HO OH HO O O HO HO HO O O
Common Name
Androechin
Systematic Name
2,2',6'-Trihydroxy-4'-methoxychalcone 2'-O-glucoside
Synonyms
LM ID
LMPK12120199
Formula
C22H24O10
Exact Mass
Calculate m/z
448.13695
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)
DBDVNEPYCHFXLY-LPIGZASCSA-N
InChi (Click to copy)
InChI=1S/C22H24O10/c1-30-12-8-15(26)18(14(25)7-6-11-4-2-3-5-13(11)24)16(9-12)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-6+/t17-,19-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C1(OC)C=C(O)C(C(=O)/C=C/C2C(O)=CC=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CA8GS0001
PubChem CID
42607586

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

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Created at
-
Updated at
18th Sep 2021