Structure Database (LMSD)

Common Name
Isorhamnetin 3,7,4'-tri-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112400
Formula
C16H12O16S3
Exact Mass
Calculate m/z
555.928756
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)
KLIAQJWOBMSQFP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O16S3/c1-28-11-4-7(2-3-10(11)31-34(22,23)24)15-16(32-35(25,26)27)14(18)13-9(17)5-8(6-12(13)29-15)30-33(19,20)21/h2-6,17H,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)
SMILES (Click to copy)
C1(OS(O)(=O)=O)=CC2OC(C3C=C(OC)C(OS(O)(=O)=O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADNSS005
PubChem CID
13831734

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 390.63
Topological Polar Surface Area 250.47
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 16
logP 5.37
Molar Refractivity 112.50

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Updated at
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