Structure Database (LMSD)

Common Name
Cuneatin methyl ether
Systematic Name
Synonyms
LM ID
LMPK12050088
Formula
C18H14O6
Exact Mass
Calculate m/z
326.07904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MSPWKPQQHHCXLR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O6/c1-20-10-3-4-11-15(5-10)22-8-13(18(11)19)12-6-16-17(24-9-23-16)7-14(12)21-2/h3-8H,9H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=C4OCOC4=CC=3OC)C(=O)C=2C=C1

Other Databases

CHEBI ID
93558
METABOLOMICS ID
FLIA1LNS0008
PubChem CID
343083

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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