Structure Database (LMSD)

Common Name
8-Dimethylallyllisetin
Systematic Name
Synonyms
  • 8-Prenyllisetin
LM ID
LMPK12160008
Formula
C26H26O7
Exact Mass
Calculate m/z
450.167855
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GQRNMTDWOFXCTJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H26O7/c1-12(2)6-8-14-17(27)11-18(28)21-23(30)20-16-10-19(31-5)22(29)15(9-7-13(3)4)24(16)32-26(20)33-25(14)21/h6-7,10-11,27-29H,8-9H2,1-5H3
SMILES (Click to copy)
C1(O)=C(C/C=C(/C)\C)C2OC3OC4C(=CC(OC)=C(O)C=4C/C=C(/C)\C)C=3C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIG1LNI0006
PubChem CID
44260101

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 400.45
Topological Polar Surface Area 113.27
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.74
Molar Refractivity 127.69

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Updated at
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