Structure Database (LMSD)

Common Name
Australone A
Systematic Name
Synonyms
LM ID
LMPK12110926
Formula
C25H24O6
Exact Mass
Calculate m/z
420.15729
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)
YLMPUSYATCNAJD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-13,26-27,29H,4,9H2,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=CC=3O)OC=1C=C1OC(C)(CC/C=C(\C)/C)C=CC1=C2O

Other Databases

CHEBI ID
178579
METABOLOMICS ID
FL3FALNP0015
PubChem CID
10669800

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 385.26
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.67
Molar Refractivity 120.27

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Updated at
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