Structure Database (LMSD)

Common Name
Myricetin 3,4'-dimethyl ether 3'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112785
Formula
C22H22O12
Exact Mass
Calculate m/z
478.11113
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)
OEFVQTLECRIMST-NQHOWWFJSA-N
InChi (Click to copy)
InChI=1S/C22H22O12/c1-30-20-11(25)3-8(4-14(20)34-22-18(29)16(27)12(26)7-32-22)19-21(31-2)17(28)15-10(24)5-9(23)6-13(15)33-19/h3-6,12,16,18,22-27,29H,7H2,1-2H3/t12-,16+,18-,22+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDJGS0001
PubChem CID
44259714

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 391.38
Topological Polar Surface Area 190.58
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.74
Molar Refractivity 117.05

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Created at
-
Updated at
3rd Oct 2021