Structure Database (LMSD)

Common Name
Melicophyllin
Systematic Name
Synonyms
LM ID
LMPK12113346
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
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)
GEYGCJJAQJKPEH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-23-11-7-6-10(8-12(11)24-2)15-18(26-4)14(22)13-16(25-3)20-21(29-9-28-20)19(27-5)17(13)30-15/h6-8H,9H2,1-5H3
SMILES (Click to copy)
C12OCOC1=C(OC)C1C(=O)C(OC)=C(C3C=C(OC)C(OC)=CC=3)OC=1C=2OC

Other Databases

METABOLOMICS ID
FL5FGCNS0020
PubChem CID
10364574

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 98.96
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 4.13
Molar Refractivity 106.91

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Updated at
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