Structure Database (LMSD)

Common Name
Rotenol
Systematic Name
Synonyms
LM ID
LMPK12060059
Formula
C23H24O6
Exact Mass
Calculate m/z
396.15729
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)
PNGWMVLNWUQYJN-PQJIZZRHSA-N
InChi (Click to copy)
InChI=1S/C23H24O6/c1-12(2)18-10-16-17(29-18)6-5-14(23(16)25)22(24)13-7-8-28-19-11-21(27-4)20(26-3)9-15(13)19/h5-6,9,11,13,18,25H,1,7-8,10H2,2-4H3/t13?,18-/m1/s1
SMILES (Click to copy)
C1C=C2O[C@@H](C(=C)C)CC2=C(O)C=1C(=O)C1CCOC2C=C(OC)C(OC)=CC1=2

Other Databases

METABOLOMICS ID
FLIFUNNP0001
PubChem CID
44257420

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
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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