Structure Database (LMSD)

Common Name
Anthyllin
Systematic Name
5-Prenyl-3-(2-hydroxy-3-methylbutyl-3-enyl)-4,2',4'-trihydroxychalcone
Synonyms
LM ID
LMPK12120069
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
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)
TZWDALZQPXBPLH-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-15(2)5-7-18-11-17(12-19(25(18)30)13-23(28)16(3)4)6-10-22(27)21-9-8-20(26)14-24(21)29/h5-6,8-12,14,23,26,28-30H,3,7,13H2,1-2,4H3/b10-6+
SMILES (Click to copy)
C1C(O)=C(C(/C=C/C2C=C(CC(C(C)=C)O)C(O)=C(C/C=C(/C)\C)C=2)=O)C=CC=1O

Other Databases

METABOLOMICS ID
FL1C1ANI0032
PubChem CID
42607535

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 412.09
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.97
Molar Refractivity 119.41

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Updated at
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