Structure Database (LMSD)

Common Name
Spinacetin 3-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12113032
Formula
C17H14O11S
Exact Mass
Calculate m/z
426.025687
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)
HCHZZIMVIOVUJX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O11S/c1-25-10-5-7(3-4-8(10)18)15-17(28-29(22,23)24)14(21)12-11(27-15)6-9(19)16(26-2)13(12)20/h3-6,18-20H,1-2H3,(H,22,23,24)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECNSS006
PubChem CID
44259878

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 326.96
Topological Polar Surface Area 172.96
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 3.93
Molar Refractivity 98.21

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Updated at
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