Structure Database (LMSD)

Common Name
Phyllospadine
Systematic Name
Synonyms
LM ID
LMPK12111158
Formula
C21H21NO6
Exact Mass
Calculate m/z
383.136889
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)
MHPSUMPGWBYSSV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3
SMILES (Click to copy)
C1(O)=C(C2([H])N(C)CCC2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

KEGG ID
C10609
CHEBI ID
8182
METABOLOMICS ID
FL3FEANCN001
PubChem CID
442868

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 332.34
Topological Polar Surface Area 103.37
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.54
Molar Refractivity 104.67

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Updated at
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