Structure Database (LMSD)

Common Name
(R)-4-Methoxydalbergione
Systematic Name
Synonyms
LM ID
LMPK12100072
Formula
C16H14O3
Exact Mass
Calculate m/z
254.094295
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)
RGSUZUQISVAJJF-GFCCVEGCSA-N
InChi (Click to copy)
InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m1/s1
SMILES (Click to copy)
C1(OC)=CC(=O)C([C@@]([H])(C2C=CC=CC=2)C=C)=CC1=O

Other Databases

KEGG ID
C10505
CHEBI ID
66703
METABOLOMICS ID
FLND29NS0001
PubChem CID
442809

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 254.99
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.56
Molar Refractivity 72.57

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Updated at
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