Structure Database (LMSD)

Common Name
Isorhamnetin 3,7-di-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112398
Formula
C16H12O13S2
Exact Mass
Calculate m/z
475.971939
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)
ROYNQIRDSFCDQL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-9(11)17)15-16(29-31(23,24)25)14(19)13-10(18)5-8(6-12(13)27-15)28-30(20,21)22/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)
SMILES (Click to copy)
C1(OS(O)(=O)=O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FADNSS003
PubChem CID
10390219

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 345.75
Topological Polar Surface Area 207.10
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 13
logP 4.65
Molar Refractivity 102.08

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Updated at
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