Structure Database (LMSD)

Common Name
Castillene C
Systematic Name
Synonyms
LM ID
LMPK12130063
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
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)
UJWUVLDBYXPHQN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-21-19-14-4-6-15-13(7-8-23-15)18(14)26-20(19,22-2)10-12-3-5-16-17(9-12)25-11-24-16/h3-9,19H,10-11H2,1-2H3
SMILES (Click to copy)
C12C(OC)C(OC)(CC3C=CC4OCOC=4C=3)OC=1C1C=COC=1C=C2

Other Databases

METABOLOMICS ID
FL1B1CNF0001
PubChem CID
14484594

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 294.32
Topological Polar Surface Area 65.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.11
Molar Refractivity 93.11

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Updated at
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