Structure Database (LMSD)

Systematic Name
2',6'-Dimethoxy-3',4'-methylenedioxydihydrochalcone
Synonyms
LM ID
LMPK12120556
Formula
C18H18O5
Exact Mass
Calculate m/z
314.115425
Status
Curated
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)
LTJLFELZIFNMPJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O5/c1-20-14-10-15-17(23-11-22-15)18(21-2)16(14)13(19)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3
SMILES (Click to copy)
C12OCOC=1C(OC)=C(C(=O)CCC1C=CC=CC=1)C(OC)=C2

Other Databases

METABOLOMICS ID
FL1DE9NS0002
PubChem CID
42607713

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 286.55
Topological Polar Surface Area 58.13
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 3.25
Molar Refractivity 84.76

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Updated at
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