Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxy-3'-C-methylflavone 4'-rhamnoside
Synonyms
LM ID
LMPK12110332
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)
HODFNPWFPIJZLC-VOIWBUMZSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-9-5-11(16-8-14(25)18-13(24)6-12(23)7-17(18)30-16)3-4-15(9)31-22-21(28)20(27)19(26)10(2)29-22/h3-8,10,19-24,26-28H,1-2H3/t10-,19-,20+,21+,22-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(C)C(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGM0002
PubChem CID
44257788

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
20th Dec 2021