Structure Database (LMSD)

Common Name
Patuletin 3,3'-di-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12113030
Formula
C16H12O14S2
Exact Mass
Calculate m/z
491.966854
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
KMCMUHSBUJKBFB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O14S2/c1-27-15-8(18)5-10-11(12(15)19)13(20)16(30-32(24,25)26)14(28-10)6-2-3-7(17)9(4-6)29-31(21,22)23/h2-5,17-19H,1H3,(H,21,22,23)(H,24,25,26)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OS(=O)(=O)O)C(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECNSS004
PubChem CID
21676169

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 354.54
Topological Polar Surface Area 227.33
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 14
logP 4.35
Molar Refractivity 103.74

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Updated at
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