Structure Database (LMSD)

Common Name
Tepanone
Systematic Name
Synonyms
LM ID
LMPK12120433
Formula
C18H18O5
Exact Mass
Calculate m/z
314.115425
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)
MNAQIJCVPFKJAU-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C18H18O5/c1-21-15-11-16(22-2)18(23-3)17(20)13(15)9-10-14(19)12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+
SMILES (Click to copy)
C1=CC=C(C(=O)/C=C/C2C(OC)=CC(OC)=C(OC)C=2O)C=C1

Other Databases

METABOLOMICS ID
FL1CRTNS0003
PubChem CID
42607663

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 296.27
Topological Polar Surface Area 64.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.31
Molar Refractivity 87.57

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