Structure Database (LMSD)

Common Name
Lethedocin
Systematic Name
Synonyms
LM ID
LMPK12111070
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
Status
Curated
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)
WFVABHHWJPWNJJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-14(25-15(17)7-10)9-4-13(21)18(24-3)16(5-9)23-2/h4-8,19,21H,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=C(OC)C(OC)=C(O)C=3)OC=1C=C(OC)C=C2O

Other Databases

METABOLOMICS ID
FL3FCKNS0002
PubChem CID
5496476

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 290.59
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.80
Molar Refractivity 91.01

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Updated at
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