Structure Database (LMSD)

OH O OH OH O
Systematic Name
2,4,2'-Trihydroxy-6'',6''-dimethyl-3'-prenylpyrano[2'',3'':4',5']chalcone
Synonyms
LM ID
LMPK12120126
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
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)
XTHINBCPCUAECJ-JXMROGBWSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-15(2)5-9-19-23(29)20(13-17-11-12-25(3,4)30-24(17)19)21(27)10-7-16-6-8-18(26)14-22(16)28/h5-8,10-14,26,28-29H,9H2,1-4H3/b10-7+
SMILES (Click to copy)
C1=CC(O)=CC(O)=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/C)C2OC(C)(C)C=CC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1LNP0001
PubChem CID
42607547

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 399.73
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.68
Molar Refractivity 118.63

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Created at
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Updated at
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