Structure Database (LMSD)

Common Name
Castillene B
Systematic Name
Synonyms
LM ID
LMPK12130062
Formula
C19H18O4
Exact Mass
Calculate m/z
310.12051
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)
SROUQLDEOKTEER-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O4/c1-20-18-15-8-9-16-14(10-11-22-16)17(15)23-19(18,21-2)12-13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3
SMILES (Click to copy)
C12C(OC)C(OC)(CC3C=CC=CC=3)OC=1C1C=COC=1C=C2

Other Databases

METABOLOMICS ID
FL1B19NF0002
PubChem CID
14484593

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 271.80
Topological Polar Surface Area 42.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 4.38
Molar Refractivity 86.99

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Updated at
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