Structure Database (LMSD)

Common Name
Demethoxykanugin
Systematic Name
Synonyms
LM ID
LMPK12111572
Formula
C18H14O6
Exact Mass
Calculate m/z
326.07904
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)
UBKPBGYXBIXFFC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC4OCOC=4C=3)=C(OC)C(=O)C=2C=C1

Other Databases

HMDB ID
HMDB0037570
CHEBI ID
174370
METABOLOMICS ID
FL5F1CNS0007
PubChem CID
10381709

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 269.44
Topological Polar Surface Area 71.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.11
Molar Refractivity 87.26

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Updated at
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