Structure Database (LMSD)

Common Name
Apuleirin
Systematic Name
Synonyms
LM ID
LMPK12110620
Formula
C20H20O9
Exact Mass
Calculate m/z
404.110735
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)
PUQUTQSJJJMRPS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O9/c1-24-12-8-11-14(19(27-4)15(12)22)16(23)20(28-5)17(29-11)9-6-10(21)18(26-3)13(7-9)25-2/h6-8,21-22H,1-5H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(OC)=C1O

Other Databases

CHEBI ID
186068
METABOLOMICS ID
FL5FEGNS0012
PubChem CID
44258047

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 342.77
Topological Polar Surface Area 116.82
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 3.81
Molar Refractivity 104.12

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Updated at
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