Structure Database (LMSD)

Common Name
Patuletin 5-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112912
Formula
C22H22O13
Exact Mass
Calculate m/z
494.106045
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
OSMJWZGKMBVBFK-DCAXLZGCSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-32-20-10(26)5-11-13(21(20)35-22-18(31)16(29)14(27)12(6-23)34-22)15(28)17(30)19(33-11)7-2-3-8(24)9(25)4-7/h2-5,12,14,16,18,22-27,29-31H,6H2,1H3/t12-,14-,16+,18-,22+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O)C(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGS0008
PubChem CID
44259802
NP-MRD ID(NMR)
NP0053688

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 400.17
Topological Polar Surface Area 221.81
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.09
Molar Refractivity 118.68

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Created at
-
Updated at
18th Nov 2021