Structure Database (LMSD)

Common Name
Quercetagetin 6,3',4'-trimethyl ether 3-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12113036
Formula
C18H16O11S
Exact Mass
Calculate m/z
440.041337
Status
Active
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)
MQCMWRJDSLWZEV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O11S/c1-25-10-5-4-8(6-11(10)26-2)16-18(29-30(22,23)24)15(21)13-12(28-16)7-9(19)17(27-3)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(OC)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECNSS010
PubChem CID
44259881

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 344.26
Topological Polar Surface Area 161.96
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 11
logP 4.23
Molar Refractivity 103.10

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Updated at
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