Structure Database (LMSD)

Common Name
Myricetin 3-(2''-p-hydroxybenzoylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112460
Formula
C28H24O14
Exact Mass
Calculate m/z
584.11661
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)
MDEFRVBQLGCTRF-XGBTXLNFSA-N
InChi (Click to copy)
InChI=1S/C28H24O14/c1-10-20(34)23(37)26(41-27(38)11-2-4-13(29)5-3-11)28(39-10)42-25-22(36)19-15(31)8-14(30)9-18(19)40-24(25)12-6-16(32)21(35)17(33)7-12/h2-10,20,23,26,28-35,37H,1H3/t10-,20-,23+,26+,28-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGS0028
PubChem CID
101044324

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 478.94
Topological Polar Surface Area 238.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 4.10
Molar Refractivity 143.20

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Created at
-
Updated at
3rd Jan 2022