Structure Database (LMSD)

Common Name
Demethylwedelolactone
Systematic Name
Synonyms
  • Norwedelolactone
LM ID
LMPK12090041
Formula
C15H8O7
Exact Mass
Calculate m/z
300.027005
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LUTYTNLPIUCKBJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H
SMILES (Click to copy)
C1(O)C=C(O)C2C3OC4=CC(O)=C(O)C=C4C=3C(=O)OC=2C=1

Other Databases

HMDB ID
HMDB0128455
CHEBI ID
191036
METABOLOMICS ID
FLIEACNS0001
PubChem CID
5489605
Cayman ID
11703

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 4
Rotatable Bonds 0
Van der Waals Molecular Volume 215.43
Topological Polar Surface Area 124.27
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.41
Molar Refractivity 76.53

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Updated at
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