Structure Database (LMSD)

Common Name
Isoficine
Systematic Name
Synonyms
LM ID
LMPK12110159
Formula
C20H19NO4
Exact Mass
Calculate m/z
337.131409
Status
Active
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)
OTHGANFGYSWHJH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C=C(O)C(C1([H])N(C)CCC1)=C2O

Other Databases

KEGG ID
C10601
CHEBI ID
6011
METABOLOMICS ID
FL3FA9NCN002
PubChem CID
442861

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 297.46
Topological Polar Surface Area 73.91
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.82
Molar Refractivity 96.45

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Updated at
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