Structure Database (LMSD)

Common Name
Artoindonesianin S
Systematic Name
Synonyms
LM ID
LMPK12111535
Formula
C22H20O7
Exact Mass
Calculate m/z
396.120905
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)
QTSYIEYGKIGDKF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O7/c1-9(2)11-7-12-20(25)18-13(23)5-10(27-3)6-15(18)29-22(12)19-14(24)8-16(28-4)21(26)17(11)19/h5-6,8,11,23-24,26H,1,7H2,2-4H3
SMILES (Click to copy)
C12C(=O)C3CC(C(C)=C)C4C(O)=C(OC)C=C(O)C=4C=3OC=1C=C(OC)C=C2O

Other Databases

METABOLOMICS ID
FL3FRNNR0001
PubChem CID
5320444

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 344.79
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.71
Molar Refractivity 107.39

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Updated at
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