Structure Database (LMSD)

Common Name
Myricetin 3'-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112452
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
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)
KPKDFSLIRPVPJF-YDOQJWOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)33-12-3-7(2-10(24)15(12)26)20-18(29)16(27)13-9(23)4-8(22)5-11(13)32-20/h2-6,14,17,19,21-26,28-30H,1H3/t6-,14-,17+,19+,21-/m0/s1
SMILES (Click to copy)
C1C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C(O)C(O)=CC=1C1=C(O)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGS0020
PubChem CID
56843093

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 212.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.53
Molar Refractivity 111.90

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Created at
-
Updated at
3rd Jan 2022