Structure Database (LMSD)

Common Name
3-C-Methylapigenin 5-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110331
Formula
C22H22O9
Exact Mass
Calculate m/z
430.126385
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)
YKPKNHFJZZQJQU-RZRDPCBDSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-9-17(25)16-14(30-21(9)11-3-5-12(23)6-4-11)7-13(24)8-15(16)31-22-20(28)19(27)18(26)10(2)29-22/h3-8,10,18-20,22-24,26-28H,1-2H3/t10-,18-,19+,20+,22-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(C)C(=O)C=2C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C1

Other Databases

METABOLOMICS ID
FL3FAAGM0001
PubChem CID
44257787

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 365.01
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.72
Molar Refractivity 111.64

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Created at
-
Updated at
21st Dec 2021