Structure Database (LMSD)

Common Name
Quercetagetin 3-methyl ether 7-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12113027
Formula
C16H12O11S
Exact Mass
Calculate m/z
412.010037
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)
QOBBVPZWFXTPBO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O11S/c1-25-16-14(21)11-9(5-10(12(19)13(11)20)27-28(22,23)24)26-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)
SMILES (Click to copy)
C1(OS(O)(=O)=O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1O

Other Databases

CHEBI ID
193490
METABOLOMICS ID
FL5FECNSS001
PubChem CID
44259875

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 309.66
Topological Polar Surface Area 183.96
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 3.62
Molar Refractivity 93.32

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Updated at
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