Structure Database (LMSD)

Common Name
Ciliatin B
Systematic Name
Synonyms
LM ID
LMPK12110797
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
FZANCCSFDNGROR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)7-6-12-14(23)9-18-19(20(12)27-21)15(24)10-16(26-18)11-4-5-13(22)17(8-11)25-3/h4-5,8-10,22-23H,6-7H2,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=C(OC)C=3)OC=1C=C(O)C1CCC(C)(C)OC=12

Other Databases

METABOLOMICS ID
FL3FADNP0002
PubChem CID
44258210

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 321.34
Topological Polar Surface Area 91.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.17
Molar Refractivity 101.45

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Updated at
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