Structure Database (LMSD)

Common Name
Lilaline
Systematic Name
Synonyms
LM ID
LMPK12111977
Formula
C20H17NO7
Exact Mass
Calculate m/z
383.100504
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View studies deposited in Metabolomics Workbench in which this molecule has been identified

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)
YDCRQLJCXBNURP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)
SMILES (Click to copy)
C1(O)C(C2([H])NC(=O)C(C)([H])C2)=C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C2=C(O)C=1

Other Databases

KEGG ID
C10602
CHEBI ID
6461
METABOLOMICS ID
FL5FAANCN001
PubChem CID
5281826

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 321.19
Topological Polar Surface Area 140.23
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 3.38
Molar Refractivity 99.35

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Updated at
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