Structure Database (LMSD)

Common Name
Isokaempferide 7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112670
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
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)
BIFYEBAZZKWGEE-HOHGHBTGSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)31-12-7-13(24)15-14(8-12)32-20(21(29-2)17(15)26)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9-,16-,18+,19+,22-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDAGS0002
PubChem CID
44259641

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 161.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.42
Molar Refractivity 113.45

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Created at
-
Updated at
25th Nov 2021