Structure Database (LMSD)

Common Name
Persicarin
Systematic Name
Synonyms
LM ID
LMPK12112396
Formula
C16H12O10S
Exact Mass
Calculate m/z
396.015122
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
CZFNXFXZXWDYMZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FADNSS001
PubChem CID
5487766

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 300.87
Topological Polar Surface Area 163.73
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.92
Molar Refractivity 91.66

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Updated at
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