Structure Database (LMSD)

HO OH O O
Common Name
Linderatone
Systematic Name
Synonyms
LM ID
LMPK12140210
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
KTVKIASZLSYKIA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-14(2)17-10-9-15(3)11-18(17)23-19(26)13-22-24(25(23)28)20(27)12-21(29-22)16-7-5-4-6-8-16/h4-8,11,13-14,17-18,21,26,28H,9-10,12H2,1-3H3
SMILES (Click to copy)
C1(C2C(C(C)C)CCC(C)=C2)C(O)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FA9NR0001
PubChem CID
14781322

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 383.86
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.90
Molar Refractivity 112.59

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Updated at
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