Structure Database (LMSD)

Systematic Name
2',4'-Dihydroxy-3'-isovaleryloxy-6'-methoxychalcone
Synonyms
LM ID
LMPK12120334
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
Status
Curated
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)
WHHBBIITEOAERR-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-13(2)11-18(24)27-21-16(23)12-17(26-3)19(20(21)25)15(22)10-9-14-7-5-4-6-8-14/h4-10,12-13,23,25H,11H2,1-3H3/b10-9+
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(O)=C(OC(CC(C)C)=O)C(O)=CC=1OC

Other Databases

METABOLOMICS ID
FL1CE9NI0003
PubChem CID
15609907

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 354.32
Topological Polar Surface Area 93.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.95
Molar Refractivity 101.22

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Updated at
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