Structure Database (LMSD)

Common Name
Myricetin 3-xylosyl-(1->2)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112441
Formula
C26H28O16
Exact Mass
Calculate m/z
596.13774
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)
SMSLFVKERUHQMM-GNUWBJENSA-N
InChi (Click to copy)
InChI=1S/C26H28O16/c1-7-16(32)20(36)24(42-25-21(37)18(34)13(31)6-38-25)26(39-7)41-23-19(35)15-10(28)4-9(27)5-14(15)40-22(23)8-2-11(29)17(33)12(30)3-8/h2-5,7,13,16,18,20-21,24-34,36-37H,6H2,1H3/t7-,13+,16-,18-,20+,21+,24+,25-,26-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGS0009
PubChem CID
101674016

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 483.38
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 2.42
Molar Refractivity 141.06

Admin

Created at
-
Updated at
4th Oct 2021