Structure Database (LMSD)

Common Name
Quercetin 7-methyl ether 3,3'-disulfate
Systematic Name
Synonyms
  • Rhamnetin 3,3'-disulfate
LM ID
LMPK12112627
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)
JEBHZRIZTUAWRU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O13S2/c1-26-8-5-10(18)13-12(6-8)27-15(16(14(13)19)29-31(23,24)25)7-2-3-9(17)11(4-7)28-30(20,21)22/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)
SMILES (Click to copy)
C1C(OS(=O)(=O)O)=C(O)C=CC=1C1=C(OS(O)(=O)=O)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCCNSS003
PubChem CID
44259605

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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