Structure Database (LMSD)

Common Name
Patuletin 3-glucoside-7-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112904
Formula
C22H22O16S
Exact Mass
Calculate m/z
574.062862
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)
DMVNSIHCOCHGOK-OOVDEOTFSA-N
InChi (Click to copy)
InChI=1S/C22H22O16S/c1-34-20-11(38-39(31,32)33)5-10-13(15(20)27)16(28)21(19(35-10)7-2-3-8(24)9(25)4-7)37-22-18(30)17(29)14(26)12(6-23)36-22/h2-5,12,14,17-18,22-27,29-30H,6H2,1H3,(H,31,32,33)/t12-,14-,17+,18-,22+/m1/s1
SMILES (Click to copy)
C1(OS(=O)(=O)O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGLS001
PubChem CID
101421040

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 445.05
Topological Polar Surface Area 265.18
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.81
Molar Refractivity 129.10

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Created at
-
Updated at
3rd Nov 2021