Structure Database (LMSD)

Common Name
Castillene A
Systematic Name
Synonyms
LM ID
LMPK12130061
Formula
C18H14O4
Exact Mass
Calculate m/z
294.08921
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)
ZDPDYRQJYGVUMW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O4/c1-20-18(11-12-5-3-2-4-6-12)17(19)14-7-8-15-13(9-10-21-15)16(14)22-18/h2-10H,11H2,1H3
SMILES (Click to copy)
C12C(=O)C(OC)(CC3C=CC=CC=3)OC=1C1C=COC=1C=C2

Other Databases

CHEBI ID
184450
METABOLOMICS ID
FL1B19NF0001
PubChem CID
14484592

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 251.86
Topological Polar Surface Area 50.74
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 3.88
Molar Refractivity 81.57

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Updated at
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