Structure Database (LMSD)

Systematic Name
5-Hydroxy-7-(3-methyl-2,3-epoxybutoxy)flavanone
Synonyms
LM ID
LMPK12140165
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
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)
KAXKEHROISVDQR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-20(2)18(25-20)11-23-13-8-14(21)19-15(22)10-16(24-17(19)9-13)12-6-4-3-5-7-12/h3-9,16,18,21H,10-11H2,1-2H3
SMILES (Click to copy)
C1(OCC2OC2(C)C)=CC2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
187140
METABOLOMICS ID
FL2FA9NI0002
PubChem CID
42607867

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 308.79
Topological Polar Surface Area 70.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.51
Molar Refractivity 92.83

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Updated at
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