Structure Database (LMSD)

Common Name
Asplenetin
Systematic Name
Synonyms
LM ID
LMPK12110846
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
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)
SHVBBRIPECWRKL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-9(2)3-4-12-18(25)17-13(22)7-11(21)8-16(17)27-20(12)10-5-14(23)19(26)15(24)6-10/h5-9,21-24,26H,3-4H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(CCC(C)C)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
185283
METABOLOMICS ID
FL3FAGNI0001
PubChem CID
44258253

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 325.19
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.48
Molar Refractivity 99.51

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Updated at
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