Structure Database (LMSD)

Common Name
Cyclointegrin
Systematic Name
Synonyms
LM ID
LMPK12111541
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
Status
Active
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)
LRBWGBCDUCRXLG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)7-6-14-19(24)18-15(23)9-12(25-3)10-17(18)26-20(14)13-5-4-11(22)8-16(13)27-21/h4-5,8-10,22-23H,6-7H2,1-3H3
SMILES (Click to copy)
C12=C(O)C=C(OC)C=C1OC1C3C=CC(O)=CC=3OC(C)(C)CCC=1C2=O

Other Databases

HMDB ID
HMDB0030686
CHEBI ID
175721
METABOLOMICS ID
FL3FRNNR0007
PubChem CID
44258672

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 332.24
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.33
Molar Refractivity 99.10

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Updated at
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