Structure Database (LMSD)

Common Name
Zapotinin
Systematic Name
Synonyms
LM ID
LMPK12110090
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
BFXYIQRRGIMMSR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-11-5-4-6-12(22-2)17(11)15-9-10(19)16-13(24-15)7-8-14(23-3)18(16)20/h4-9,20H,1-3H3
SMILES (Click to copy)
C1=CC2OC(C3C(OC)=CC=CC=3OC)=CC(=O)C=2C(O)=C1OC

Other Databases

HMDB ID
HMDB0029677
CHEBI ID
174393
METABOLOMICS ID
FL3F98NS0011
PubChem CID
44257595

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

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Updated at
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