Structure Database (LMSD)

Common Name
Corniculatusin 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113185
Formula
C22H22O13
Exact Mass
Calculate m/z
494.106045
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)
HBKIRGQPEXVXGB-MUBWEJBWSA-N
InChi (Click to copy)
InChI=1S/C22H22O13/c1-32-19-11(27)5-10(26)13-15(29)21(35-22-17(31)16(30)14(28)12(6-23)33-22)18(34-20(13)19)7-2-3-8(24)9(25)4-7/h2-5,12,14,16-17,22-28,30-31H,6H2,1H3/t12-,14-,16+,17-,22+/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(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)=C1

Other Databases

METABOLOMICS ID
FL5FFCGL0006
PubChem CID
21722018

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
19th Oct 2021