Structure Database (LMSD)

Systematic Name
2',4'-Dihydroxy-3,4-methylenedioxydihydrochalcone
Synonyms
LM ID
LMPK12120460
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
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)
PMMLPVXGYVACMU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,17,19H,1,5,9H2
SMILES (Click to copy)
C1(O)C=CC(C(=O)CCC2C=CC3OCOC=3C=2)=C(O)C=1

Other Databases

CHEBI ID
178328
METABOLOMICS ID
FL1D1CNS0003
PubChem CID
42607671

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 251.95
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.64
Molar Refractivity 74.99

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Updated at
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