Structure Database (LMSD)

Common Name
Benthamitin
Systematic Name
Synonyms
LM ID
LMPK12113064
Formula
C22H24O9
Exact Mass
Calculate m/z
432.142035
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IMHDYMBDJDIPRX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O9/c1-24-12-9-14(26-3)13(25-2)8-11(12)19-22(30-7)18(23)17-15(31-19)10-16(27-4)20(28-5)21(17)29-6/h8-10H,1-7H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(OC)=CC(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(OC)=C1OC

Other Databases

CHEBI ID
196401
METABOLOMICS ID
FL5FELNS0017
PubChem CID
44259900

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 377.37
Topological Polar Surface Area 94.82
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 4.42
Molar Refractivity 113.89

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Updated at
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