Structure Database (LMSD)

OH OH OH HO OH O
Systematic Name
3'-Geranyl-4,2',4',5',6'-pentahydroxydihydrochalcone
Synonyms
LM ID
LMPK12120559
Formula
C25H30O6
Exact Mass
Calculate m/z
426.20424
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)
NMIIWAISRYUHLN-FRKPEAEDSA-N
InChi (Click to copy)
InChI=1S/C25H30O6/c1-15(2)5-4-6-16(3)7-13-19-22(28)21(24(30)25(31)23(19)29)20(27)14-10-17-8-11-18(26)12-9-17/h5,7-9,11-12,26,28-31H,4,6,10,13-14H2,1-3H3/b16-7+
SMILES (Click to copy)
C1C=C(O)C=CC=1CCC(=O)C1C(O)=C(C/C=C(\C)/CC/C=C(\C)/C)C(O)=C(O)C=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1DEANI0001
PubChem CID
14282630

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 423.52
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 5.27
Molar Refractivity 119.99

Admin

Created at
-
Updated at
-