Structure Database (LMSD)

Common Name
Myricetin 3-(2''-acetylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112463
Formula
C23H22O13
Exact Mass
Calculate m/z
506.106045
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)
HOTRKBCNUPCEGJ-BKPPBDSASA-N
InChi (Click to copy)
InChI=1S/C23H22O13/c1-7-16(29)19(32)22(34-8(2)24)23(33-7)36-21-18(31)15-11(26)5-10(25)6-14(15)35-20(21)9-3-12(27)17(30)13(28)4-9/h3-7,16,19,22-23,25-30,32H,1-2H3/t7-,16-,19+,22+,23-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGS0031
PubChem CID
101036027

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 414.83
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.10
Molar Refractivity 121.44

Admin

Created at
-
Updated at
3rd Jan 2022