Structure Database (LMSD)

O O O HO OH O
Systematic Name
2',4'-Dihydroxy-6'-methoxy-3'-(2-methylbutyryloxy)chalcone
Synonyms
LM ID
LMPK12120333
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
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)
ZYWRDXVAUPKYLO-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-4-13(2)21(25)27-20-16(23)12-17(26-3)18(19(20)24)15(22)11-10-14-8-6-5-7-9-14/h5-13,23-24H,4H2,1-3H3/b11-10+
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(O)=C(OC(C(CC)C)=O)C(O)=CC=1OC

References

Taxonomy Information

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

Other Databases

CHEBI ID
184947
METABOLOMICS ID
FL1CE9NI0002
PubChem CID
15609906

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 354.32
Topological Polar Surface Area 93.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.95
Molar Refractivity 101.22

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Updated at
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