Structure Database (LMSD)

Systematic Name
5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone
Synonyms
LM ID
LMPK12140673
Formula
C18H18O7
Exact Mass
Calculate m/z
346.105255
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)
MMTSVOIHKKKIHX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O7/c1-22-13-5-4-9(6-10(13)19)14-7-11(20)16-12(21)8-15(23-2)17(24-3)18(16)25-14/h4-6,8,14,19,21H,7H2,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(O)C(OC)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
196389
METABOLOMICS ID
FL2FFCNS0002
PubChem CID
13871369

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 304.13
Topological Polar Surface Area 96.52
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 2.83
Molar Refractivity 88.19

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Updated at
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