Structure Database (LMSD)

Common Name
Patuletin 3-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12113028
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)
ORORUIBIFGBBGD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O11S/c1-25-15-9(19)5-10-11(12(15)20)13(21)16(27-28(22,23)24)14(26-10)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECNSS002
PubChem CID
21676166

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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