Structure Database (LMSD)

Common Name
Alnusin
Systematic Name
3,5,7-Trihydroxy-6-methoxyflavone
Synonyms
  • 6-Methoxygalangin
LM ID
LMPK12112803
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HYBBOIHJQNYTGH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-16-9(17)7-10-11(13(16)19)12(18)14(20)15(22-10)8-5-3-2-4-6-8/h2-7,17,19-20H,1H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC=CC=3)=C(O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FE9NS0002
PubChem CID
12305751

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

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