Structure Database (LMSD)

Common Name
8-Desmethylkalmiatin
Systematic Name
Synonyms
LM ID
LMPK12112695
Formula
C19H18O6
Exact Mass
Calculate m/z
342.11034
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)
DFXKVAVMILIIHO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O6/c1-10-13(23-3)9-14-15(16(10)20)17(21)19(24-4)18(25-14)11-5-7-12(22-2)8-6-11/h5-9,20H,1-4H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1C

Other Databases

METABOLOMICS ID
FL5FDBNM0001
PubChem CID
44259656

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 299.10
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.40
Molar Refractivity 94.09

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