Structure Database (LMSD)

OH HO OH OH O
Systematic Name
3'-Geranyl-3,4,2',4'-tetrahydroxychalcone
Synonyms
LM ID
LMPK12120106
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
WWJVSOYKRSDSDN-PIRRJUBYSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-10-19-22(27)14-11-20(25(19)30)21(26)12-8-18-9-13-23(28)24(29)15-18/h5,7-9,11-15,27-30H,4,6,10H2,1-3H3/b12-8+,17-7+
SMILES (Click to copy)
C1(O)C=CC(C(/C=C/C2C=CC(O)=C(O)C=2)=O)=C(O)C=1C/C=C(/CC/C=C(/C)\C)\C

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0035255
METABOLOMICS ID
FL1C1CNI0001
PubChem CID
11742190

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 5.64
Molar Refractivity 119.03

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Updated at
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