Structure Database (LMSD)

Common Name
Artomunoxanthentrione
Systematic Name
Synonyms
LM ID
LMPK12111528
Formula
C26H20O7
Exact Mass
Calculate m/z
444.120905
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)
HYOUKKTWDGSFHB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3
SMILES (Click to copy)
C12C(=O)C3=CC(C(C)=C)=C4C(=O)C(OC)=CC(=O)C4=C3OC=1C1C=CC(C)(C)OC=1C=C2O

Other Databases

HMDB ID
HMDB0037913
CHEBI ID
185522
METABOLOMICS ID
FL3FRNNP0003
PubChem CID
15725888

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 404.61
Topological Polar Surface Area 103.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.14
Molar Refractivity 120.77

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Updated at
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