Structure Database (LMSD)

Common Name
Dioclein
Systematic Name
5,2',5'-Trihydroxy-6,7-dimethoxyflavanone
Synonyms
LM ID
LMPK12140604
Formula
C17H16O7
Exact Mass
Calculate m/z
332.089605
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LJTSNTOXRSAZNS-LBPRGKRZSA-N
InChi (Click to copy)
InChI=1S/C17H16O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)9-5-8(18)3-4-10(9)19/h3-5,7,12,18-19,21H,6H2,1-2H3/t12-/m0/s1
SMILES (Click to copy)
C1(OC)C=C2O[C@H](C3C=C(O)C=CC=3O)CC(=O)C2=C(O)C=1OC

Other Databases

METABOLOMICS ID
FL2FE8NS0006
PubChem CID
178055

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 286.83
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 2.53
Molar Refractivity 83.30

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Updated at
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