Structure Database (LMSD)

Systematic Name
5-Hydroxy-4'-methoxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
Synonyms
LM ID
LMPK12140354
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
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)
DYYGGFDQLZIZEE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-21(2)9-8-14-18(26-21)11-16(23)19-15(22)10-17(25-20(14)19)12-4-6-13(24-3)7-5-12/h4-9,11,17,23H,10H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C=CC(OC)=CC=3)CC(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FL2FABNP0001
PubChem CID
42607962

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 323.45
Topological Polar Surface Area 69.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.58
Molar Refractivity 97.67

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Updated at
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