Structure Database (LMSD)

Common Name
Rotenonic acid
Systematic Name
Synonyms
LM ID
LMPK12060018
Formula
C23H24O6
Exact Mass
Calculate m/z
396.15729
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)
GBVCHRDRVDOMQV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC3COC4=C(C=C(OC)C(OC)=C4)C3C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIF1LNI0002
PubChem CID
4303568

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 366.84
Topological Polar Surface Area 78.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.61
Molar Refractivity 108.77

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Updated at
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