Structure Database (LMSD)

Systematic Name
3'-Geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone
Synonyms
LM ID
LMPK12120539
Formula
C26H32O6
Exact Mass
Calculate m/z
440.21989
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)
OPTNSSIVXUBMMA-CAOOACKPSA-N
InChi (Click to copy)
InChI=1S/C26H32O6/c1-16(2)6-5-7-17(3)8-11-19-22(29)15-24(32-4)25(26(19)31)21(28)13-10-18-9-12-20(27)23(30)14-18/h6,8-9,12,14-15,27,29-31H,5,7,10-11,13H2,1-4H3/b17-8+
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1CCC(=O)C1C(O)=C(C/C=C(\C)/CC/C=C(\C)/C)C(O)=CC=1OC

Other Databases

CHEBI ID
140146
METABOLOMICS ID
FL1DBCNI0001
PubChem CID
14282628

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 2
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 440.82
Topological Polar Surface Area 107.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.57
Molar Refractivity 124.87

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Updated at
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