Structure Database (LMSD)

Common Name
(R)-3,4-Dimethoxydalbergione
Systematic Name
Synonyms
LM ID
LMPK12100076
Formula
C17H16O4
Exact Mass
Calculate m/z
284.10486
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LJEJBLOFFDLRIH-GFCCVEGCSA-N
InChi (Click to copy)
InChI=1S/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3/t12-/m1/s1
SMILES (Click to copy)
C1(OC)C(=O)C=C([C@@]([H])(C2C=CC=CC=2)C=C)C(=O)C=1OC

Other Databases

CHEBI ID
185140
METABOLOMICS ID
FLND49NS0001
PubChem CID
115019

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 281.08
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 2.54
Molar Refractivity 78.52

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Updated at
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