Structure Database (LMSD)

Common Name
Morachalcone A
Systematic Name
Synonyms
LM ID
LMPK12120119
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
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)
NXBYIJSAISXPKJ-WEVVVXLNSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+
SMILES (Click to copy)
C1=CC(O)=CC(O)=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/C)C(O)=CC=1

Other Databases

HMDB ID
HMDB0040306
CHEBI ID
174576
METABOLOMICS ID
FL1C1LNI0001
PubChem CID
9862769

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 328.23
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.91
Molar Refractivity 96.04

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Updated at
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