Structure Database (LMSD)

Common Name
Topazolin
Systematic Name
Synonyms
LM ID
LMPK12112682
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)
VVXGFIWLFZMBCJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16-17(18(14)24)19(25)21(26-3)20(27-16)12-5-7-13(22)8-6-12/h4-8,10,22-24H,9H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1C/C=C(/C)\C

Other Databases

METABOLOMICS ID
FL5FDANI0002
PubChem CID
5481965

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 331.06
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.99
Molar Refractivity 102.71

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Updated at
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