Structure Database (LMSD)

Common Name
Gossypetin 3-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12113267
Formula
C15H10O11S
Exact Mass
Calculate m/z
397.994387
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)
DKWTYAUCZMJXTJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O11S/c16-6-2-1-5(3-7(6)17)13-15(26-27(22,23)24)12(21)10-8(18)4-9(19)11(20)14(10)25-13/h1-4,16-20H,(H,22,23,24)
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=C(O)C(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCNSS001
PubChem CID
44260032

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 292.36
Topological Polar Surface Area 194.96
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 3.32
Molar Refractivity 88.44

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Updated at
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