Structure Database (LMSD)

Common Name
Kalmiatin
Systematic Name
Synonyms
LM ID
LMPK12112696
Formula
C20H20O6
Exact Mass
Calculate m/z
356.12599
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)
OVSZMXIVNBBARU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O6/c1-10-15(21)14-16(22)20(25-5)19(12-6-8-13(23-3)9-7-12)26-18(14)11(2)17(10)24-4/h6-9,21H,1-5H3
SMILES (Click to copy)
C1(OC)=C(C)C2OC(C3C=CC(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1C

Other Databases

METABOLOMICS ID
FL5FDBNM0002
PubChem CID
44259657

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 316.40
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.71
Molar Refractivity 98.82

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Updated at
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