Structure Database (LMSD)

Systematic Name
2',4',4''-Trihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']dihydrochalcone
Synonyms
LM ID
LMPK12120497
Formula
C21H24O5
Exact Mass
Calculate m/z
356.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XEMFSBOBBNFLGA-OAHLLOKOSA-N
InChi (Click to copy)
InChI=1S/C21H24O5/c1-12-18(24)16(14(22)10-9-13-7-5-4-6-8-13)20-17(19(12)25)15(23)11-21(2,3)26-20/h4-8,15,23-25H,9-11H2,1-3H3/t15-/m1/s1
SMILES (Click to copy)
C1C=CC=CC=1CCC(=O)C1C(O)=C(C)C(O)=C2[C@H](O)CC(C)(C)OC=12

Other Databases

CHEBI ID
139483
METABOLOMICS ID
FL1DA9NP0001
PubChem CID
14412532

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 338.45
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.10
Molar Refractivity 98.40

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Updated at
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