Structure Database (LMSD)

Common Name
Wharangin
Systematic Name
Synonyms
LM ID
LMPK12113260
Formula
C17H12O8
Exact Mass
Calculate m/z
344.05322
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
NOZQEJFGIXKUPM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O8/c1-22-17-13(21)12-10(20)5-11-15(24-6-23-11)16(12)25-14(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3
SMILES (Click to copy)
C12OCOC=1C1OC(C3C=C(O)C(O)=CC=3)=C(OC)C(=O)C=1C(O)=C2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

HMDB ID
HMDB0037754
METABOLOMICS ID
FL5FFCNS0030
PubChem CID
12444939

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 269.72
Topological Polar Surface Area 122.73
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.21
Molar Refractivity 85.70

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Updated at
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