Structure Database (LMSD)

Common Name
Castillene D
Systematic Name
Synonyms
LM ID
LMPK12130064
Formula
C19H14O6
Exact Mass
Calculate m/z
338.07904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HNGNYODKSMNHQW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H14O6/c1-21-19(9-11-2-4-15-16(8-11)24-10-23-15)18(20)13-3-5-14-12(6-7-22-14)17(13)25-19/h2-8H,9-10H2,1H3
SMILES (Click to copy)
C12C(=O)C(OC)(CC3C=CC4OCOC=4C=3)OC=1C1C=COC=1C=C2

Other Databases

METABOLOMICS ID
FL1B1CNF0002
PubChem CID
180424

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 274.38
Topological Polar Surface Area 73.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.61
Molar Refractivity 87.69

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