Structure Database (LMSD)

Common Name
Ciliatin A
Systematic Name
Synonyms
LM ID
LMPK12110408
Formula
C20H16O5
Exact Mass
Calculate m/z
336.099775
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)
OEXDXBQIIVHRPG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-10(2)15-7-13-17(24-15)9-18-19(20(13)23)14(22)8-16(25-18)11-3-5-12(21)6-4-11/h3-6,8-9,15,21,23H,1,7H2,2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=CC=3)OC=1C=C1OC(C(=C)C)CC1=C2O

Other Databases

CHEBI ID
196357
METABOLOMICS ID
FL3FAANF0001
PubChem CID
44257864

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 292.61
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.94
Molar Refractivity 94.80

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Updated at
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