Structure Database (LMSD)

Common Name
Topazolin hydrate
Systematic Name
Synonyms
LM ID
LMPK12112683
Formula
C21H22O7
Exact Mass
Calculate m/z
386.136555
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)
KEKIPSWUQGMGCC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O7/c1-21(2,26)9-8-13-14(23)10-15-16(17(13)24)18(25)20(27-3)19(28-15)11-4-6-12(22)7-5-11/h4-7,10,22-24,26H,8-9H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1CCC(O)(C)C

Other Databases

CHEBI ID
197173
METABOLOMICS ID
FL5FDANI0003
PubChem CID
44259652

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 342.49
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.48
Molar Refractivity 104.71

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Updated at
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