Structure Database (LMSD)

Systematic Name
3,5,7-Tris(acetyloxy)-8-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12113172
Formula
C23H20O10
Exact Mass
Calculate m/z
456.10565
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
TWPMHNZGBZPKDY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O10/c1-11(24)30-16-10-17(31-12(2)25)21(29-5)22-18(16)19(27)23(32-13(3)26)20(33-22)14-6-8-15(28-4)9-7-14/h6-10H,1-5H3
SMILES (Click to copy)
C12=C(OC(C)=O)C=C(OC(C)=O)C(OC)=C1OC(C1C=CC(OC)=CC=1)=C(OC(C)=O)C2=O

Other Databases

CHEBI ID
180379
METABOLOMICS ID
FL5FFANS0024
PubChem CID
14027571

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 395.54
Topological Polar Surface Area 127.57
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 10
logP 4.15
Molar Refractivity 115.06

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Updated at
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