Structure Database (LMSD)

Systematic Name
4,2',6'-Trihydroxy-4'-methoxy-3'-methyldihydrochalcone
Synonyms
LM ID
LMPK12120543
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
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)
SRVYQQAVHYJVJI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-10-15(22-2)9-14(20)16(17(10)21)13(19)8-5-11-3-6-12(18)7-4-11/h3-4,6-7,9,18,20-21H,5,8H2,1-2H3
SMILES (Click to copy)
C1(OC)C(C)=C(O)C(C(=O)CCC2C=CC(O)=CC=2)=C(O)C=1

Other Databases

CHEBI ID
197115
METABOLOMICS ID
FL1DCANM0001
PubChem CID
42607706

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 281.61
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.94
Molar Refractivity 81.82

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Updated at
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