Structure Database (LMSD)

Common Name
Artonol E
Systematic Name
Synonyms
LM ID
LMPK12111530
Formula
C26H24O7
Exact Mass
Calculate m/z
448.152205
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)
CNWSDOLXOOXOCZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H24O7/c1-11(2)14-10-15-22(29)19-16(27)8-12(31-5)9-17(19)32-24(15)20-18(14)23(30)25-13(21(20)28)6-7-26(3,4)33-25/h6-9,14,27-28,30H,1,10H2,2-5H3
SMILES (Click to copy)
C12C(=O)C3CC(C(C)=C)C4C(O)=C5OC(C)(C)C=CC5=C(O)C=4C=3OC=1C=C(OC)C=C2O

Other Databases

HMDB ID
HMDB0030490
METABOLOMICS ID
FL3FRNNP0005
PubChem CID
10575445

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 398.99
Topological Polar Surface Area 111.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.17
Molar Refractivity 125.09

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Updated at
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