Structure Database (LMSD)

Common Name
(S)-3'-Hydroxy-4,4'-dimethoxydalbergione
Systematic Name
Synonyms
LM ID
LMPK12100075
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)
BJJFYNLYABNPSS-NSHDSACASA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,19H,1H2,2-3H3/t11-/m0/s1
SMILES (Click to copy)
C1(OC)C(=O)C=C([C@]([H])(C2C=C(O)C(OC)=CC=2)C=C)C(=O)C=1

Other Databases

CHEBI ID
67394
METABOLOMICS ID
FLND2CNS0001
PubChem CID
44257559

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 2.28
Molar Refractivity 80.79

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Updated at
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