Structure Database (LMSD)

Common Name
Artonin J
Systematic Name
Synonyms
LM ID
LMPK12111522
Formula
C25H24O7
Exact Mass
Calculate m/z
436.152205
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)
WQIPFMCXBWXUAV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O7/c1-10(2)5-6-12-20(28)19-17-14(25(3,4)32-24(17)22(12)30)9-13-21(29)18-15(27)7-11(26)8-16(18)31-23(13)19/h5,7-8,14,26-28,30H,6,9H2,1-4H3
SMILES (Click to copy)
C12C(=O)C3CC4C(C)(C)OC5=C(O)C(C/C=C(\C)/C)=C(O)C(C=3OC=1C=C(O)C=C2O)=C45

Other Databases

HMDB ID
HMDB0040675
CHEBI ID
169875
METABOLOMICS ID
FL3FRNNF0004
PubChem CID
44258663

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 384.33
Topological Polar Surface Area 122.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.79
Molar Refractivity 119.49

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Updated at
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