Structure Database (LMSD)

Systematic Name
(-)-8-(2-Carboxy-1-phenylethyl)-3,5,7-trihydroxyflavone δ-lactone
Synonyms
LM ID
LMPK12111648
Formula
C24H16O6
Exact Mass
Calculate m/z
400.09469
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)
SXMQPTBFMABSHL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H16O6/c25-16-12-17-19(15(11-18(26)29-17)13-7-3-1-4-8-13)24-20(16)21(27)22(28)23(30-24)14-9-5-2-6-10-14/h1-10,12,15,25,28H,11H2
SMILES (Click to copy)
C12OC(=O)CC(C3C=CC=CC=3)C=1C1OC(C3C=CC=CC=3)=C(O)C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FL5FA9NN0001
PubChem CID
44258733

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 339.42
Topological Polar Surface Area 99.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.21
Molar Refractivity 109.89

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Updated at
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