Structure Database (LMSD)

Systematic Name
12a-Methoxyrotenone
Synonyms
LM ID
LMPK12060039
Formula
C24H24O7
Exact Mass
Calculate m/z
424.152205
Status
Curated
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)
KHDBBFYQRTYKSB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H24O7/c1-12(2)17-8-14-16(30-17)7-6-13-22(14)31-21-11-29-18-10-20(27-4)19(26-3)9-15(18)24(21,28-5)23(13)25/h6-7,9-10,17,21H,1,8,11H2,2-5H3
SMILES (Click to copy)
C12OC(C(C)=C)CC=1C1OC3COC4=C(C=C(OC)C(OC)=C4)C3(OC)C(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FLIFHXNF0007
PubChem CID
44257411

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 380.57
Topological Polar Surface Area 78.66
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.32
Molar Refractivity 113.36

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Updated at
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