Structure Database (LMSD)

O O O HO OH O
Common Name
Fleminone
Systematic Name
Synonyms
LM ID
LMPK12140509
Formula
C26H28O6
Exact Mass
Calculate m/z
436.18859
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)
BCGZYQZPALWTAY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O6/c1-14(2)6-8-17-23(29)22-20(28)13-21(16-9-7-15(30-5)12-19(16)27)31-25(22)18-10-11-26(3,4)32-24(17)18/h6-7,9-12,21,27,29H,8,13H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C(O)=CC(OC)=CC=3)CC(=O)C=1C(O)=C2C/C=C(\C)/C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FALNP0005
PubChem CID
42608040

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 416.10
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.79
Molar Refractivity 122.47

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Created at
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Updated at
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