Structure Database (LMSD)

Common Name
Gnaphaliin 7-epoxymethylbutyl ether
Systematic Name
Synonyms
LM ID
LMPK12113079
Formula
C22H22O7
Exact Mass
Calculate m/z
398.136555
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)
ZSBMVYLMXIISEC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O7/c1-22(2)15(29-22)11-27-14-10-13(23)16-17(24)21(26-4)18(12-8-6-5-7-9-12)28-20(16)19(14)25-3/h5-10,15,23H,11H2,1-4H3
SMILES (Click to copy)
C1(OCC2C(O2)(C)C)=C(OC)C2OC(C3C=CC=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
178241
METABOLOMICS ID
FL5FF9NI0004
PubChem CID
44259907

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 347.43
Topological Polar Surface Area 90.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.50
Molar Refractivity 108.76

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Updated at
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