Structure Database (LMSD)

Common Name
Kenusanone E
Systematic Name
Synonyms
LM ID
LMPK12140476
Formula
C22H24O7
Exact Mass
Calculate m/z
400.152205
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
SABJGAJVBSRRQW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O7/c1-11(2)5-6-13-18(28-4)9-16(25)21-17(26)10-19(29-22(13)21)20-14(23)7-12(27-3)8-15(20)24/h5,7-9,19,23-25H,6,10H2,1-4H3
SMILES (Click to copy)
C1C(OC)=C(C/C=C(\C)/C)C2OC(C3C(O)=CC(OC)=CC=3O)CC(=O)C=2C=1O

Other Databases

CHEBI ID
197160
METABOLOMICS ID
FL2FALNI0015
PubChem CID
42608023

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 370.69
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.04
Molar Refractivity 106.43

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Updated at
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