Structure Database (LMSD)

Common Name
Myricetin 3-(3'',4''-diacetylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112466
Formula
C25H24O14
Exact Mass
Calculate m/z
548.11661
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)
HIVURPVQOPPNFN-HXJXXOFRSA-N
InChi (Click to copy)
InChI=1S/C25H24O14/c1-8-21(36-9(2)26)24(37-10(3)27)20(34)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3/t8-,20+,21-,24-,25-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGS0034
PubChem CID
145949250

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 455.58
Topological Polar Surface Area 224.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 3.67
Molar Refractivity 130.99

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Created at
-
Updated at
3rd Jan 2022