Structure Database (LMSD)

Common Name
Citflavanone
Systematic Name
Synonyms
LM ID
LMPK12140308
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Curated
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)
JTJIFFUHXHGAOQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-8,10,16,21,23H,9H2,1-2H3
SMILES (Click to copy)
C1C2OC(C)(C)C=CC=2C2OC(C3C=CC(O)=CC=3)CC(=O)C=2C=1O

Other Databases

CHEBI ID
187683
METABOLOMICS ID
FL2FAANP0003
PubChem CID
14187085

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 306.15
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.27
Molar Refractivity 92.78

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Updated at
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