Structure Database (LMSD)

Systematic Name
3'-Formyl-2',4',6'-trihydroxydihydrochalcone
Synonyms
LM ID
LMPK12120487
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)
SDPWTOSPDBDEBQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2
SMILES (Click to copy)
C1(O)C(C=O)=C(O)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1

Other Databases

KEGG ID
C09975
CHEBI ID
28150
METABOLOMICS ID
FL1DA9NM0001
PubChem CID
442546

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 261.67
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.43
Molar Refractivity 75.92

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Updated at
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