Structure Database (LMSD)

Common Name
Dehydrorotenone
Systematic Name
Didehydrorotenone
Synonyms
LM ID
LMPK12060062
Formula
C23H20O6
Exact Mass
Calculate m/z
392.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GFERNZCCTZEIET-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16H,1,8,10H2,2-4H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3COC4=C(C=C(OC)C(OC)=C4)C=3C(=O)C=1C=C2

Other Databases

CHEBI ID
110163
METABOLOMICS ID
FLIFWXNF0003
PubChem CID
303993

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 340.94
Topological Polar Surface Area 71.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.44
Molar Refractivity 108.91

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Updated at
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