Structure Database (LMSD)

Common Name
(R)-4'-Hydroxy-3,4-dimethoxydalbergione
Systematic Name
Synonyms
LM ID
LMPK12100077
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
Status
Curated
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)
XQFOJEJSFFKOCN-GFCCVEGCSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-4-12(10-5-7-11(18)8-6-10)13-9-14(19)16(21-2)17(22-3)15(13)20/h4-9,12,18H,1H2,2-3H3/t12-/m1/s1
SMILES (Click to copy)
C1(OC)C(=O)C=C([C@@]([H])(C2C=CC(O)=CC=2)C=C)C(=O)C=1OC

Other Databases

CHEBI ID
184460
METABOLOMICS ID
FLND4ANS0001
PubChem CID
44257560

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 289.87
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 2.24
Molar Refractivity 80.19

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Updated at
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