Structure Database (LMSD)

Systematic Name
4'-Hydroxy-5,6,7-trimethoxyflavanone
Synonyms
LM ID
LMPK12140624
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
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)
PDGDCUUTDPJPTI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-21-15-9-14-16(18(23-3)17(15)22-2)12(20)8-13(24-14)10-4-6-11(19)7-5-10/h4-7,9,13,19H,8H2,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(OC)=C1OC

Other Databases

KEGG ID
C15019
CHEBI ID
79542
METABOLOMICS ID
FL2FEANS0007
PubChem CID
244387

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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