Structure Database (LMSD)

Systematic Name
3,5,7-Tris(acetyloxy)-2-[4-(acetyloxy)-3-hydroxyphenyl]-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12112303
Formula
C23H18O11
Exact Mass
Calculate m/z
470.084915
Status
Active
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)
ZWYZHJDVFHNBDP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H18O11/c1-10(24)30-15-8-18(32-12(3)26)20-19(9-15)34-22(23(21(20)29)33-13(4)27)14-5-6-17(16(28)7-14)31-11(2)25/h5-9,28H,1-4H3
SMILES (Click to copy)
C12=C(OC(C)=O)C=C(OC(C)=O)C=C1OC(C1C=CC(OC(C)=O)=C(O)C=1)=C(OC(C)=O)C2=O

Other Databases

METABOLOMICS ID
FL5FACNS0005
PubChem CID
44259329

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 401.69
Topological Polar Surface Area 155.64
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 11
logP 3.77
Molar Refractivity 114.93

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Updated at
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