Structure Database (LMSD)

Common Name
Myricetin 3-(4''-malonylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112459
Formula
C24H22O15
Exact Mass
Calculate m/z
550.095875
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)
CWVUNPMLIASKAC-PSWMZEARSA-N
InChi (Click to copy)
InChI=1S/C24H22O15/c1-7-21(38-15(31)6-14(29)30)19(34)20(35)24(36-7)39-23-18(33)16-10(26)4-9(25)5-13(16)37-22(23)8-2-11(27)17(32)12(28)3-8/h2-5,7,19-21,24-28,32,34-35H,6H2,1H3,(H,29,30)/t7-,19-,20+,21-,24-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](OC(=O)CC(O)=O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGS0027
PubChem CID
101720807

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 447.07
Topological Polar Surface Area 255.95
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.55
Molar Refractivity 128.02

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Created at
-
Updated at
3rd Jan 2022