Structure Database (LMSD)

Common Name
Methylpedicinin
Systematic Name
Synonyms
LM ID
LMPK12120420
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HRKCLRLMUHTQGG-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-22-16-14(20)12(13(19)15(21)17(16)23-2)11(18)9-8-10-6-4-3-5-7-10/h3-9,19H,1-2H3/b9-8+
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1=C(O)C(=O)C(OC)=C(OC)C1=O

Other Databases

CHEBI ID
184893
METABOLOMICS ID
FL1CQUNS0002
PubChem CID
21679829

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 296.02
Topological Polar Surface Area 89.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 1.74
Molar Refractivity 81.20

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Updated at
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