Structure Database (LMSD)

Common Name
Isopedicin
Systematic Name
Synonyms
LM ID
LMPK12140678
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CSVYPJWNGKLMJM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-21-15-13-11(19)9-12(10-7-5-4-6-8-10)24-16(13)18(23-3)17(22-2)14(15)20/h4-8,12,20H,9H2,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC=CC=3)CC(=O)C=2C(OC)=C1O

Other Databases

METABOLOMICS ID
FL2FG9NS0002
PubChem CID
42608122

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 295.34
Topological Polar Surface Area 76.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.12
Molar Refractivity 86.52

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Updated at
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