Structure Database (LMSD)

Common Name
Rotenonone
Systematic Name
Synonyms
LM ID
LMPK12060070
Formula
C23H18O7
Exact Mass
Calculate m/z
406.105255
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)
CWZIPBGXMLRVIC-OAHLLOKOSA-N
InChi (Click to copy)
InChI=1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1
SMILES (Click to copy)
C12O[C@@]([H])(C(=C)C)CC1=C1OC3C(=O)OC4C=C(OC)C(OC)=CC=4C=3C(=O)C1=CC=2

Other Databases

KEGG ID
C10525
CHEBI ID
8898
METABOLOMICS ID
FLIFWYNF0001
PubChem CID
442819

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 347.09
Topological Polar Surface Area 88.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 5.21
Molar Refractivity 109.09

Admin

Created at
-
Updated at
-