Structure Database (LMSD)

Common Name
Myricetin 3',4'-dimethyl ether 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112508
Formula
C23H24O13
Exact Mass
Calculate m/z
508.121695
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
HZFOKHMNNUNECB-KTCUJECXSA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-32-13-4-8(3-11(27)21(13)33-2)20-22(17(29)15-10(26)5-9(25)6-12(15)34-20)36-23-19(31)18(30)16(28)14(7-24)35-23/h3-6,14,16,18-19,23-28,30-31H,7H2,1-2H3/t14-,16-,18+,19-,23+/m1/s1
SMILES (Click to copy)
C1C(OC)=C(OC)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAKGS0002
PubChem CID
101036026

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 417.47
Topological Polar Surface Area 210.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.39
Molar Refractivity 123.57

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Created at
-
Updated at
27th Oct 2021