Structure Database (LMSD)

Common Name
Monepalin B
Systematic Name
Synonyms
  • Quercetin 3-(2''-(E)-caffeoyl-alpha-L-arabinopyranosyl)-(1->6)-glucoside
LM ID
LMPK12110573
Formula
C35H34O19
Exact Mass
Calculate m/z
758.169435
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)
PVBWGKHXCFEXOO-DPSCSCCYSA-N
InChi (Click to copy)
InChI=1S/C35H34O19/c36-15-9-20(41)25-22(10-15)51-31(14-3-5-17(38)19(40)8-14)32(28(25)46)54-34-30(48)29(47)27(45)23(52-34)12-50-35-33(26(44)21(42)11-49-35)53-24(43)6-2-13-1-4-16(37)18(39)7-13/h1-10,21,23,26-27,29-30,33-42,44-45,47-48H,11-12H2/b6-2+/t21-,23+,26-,27+,29-,30+,33+,34-,35-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@@H]2O[C@H](CO[C@H]3[C@H](OC(/C=C/C4C=CC(O)=C(O)C=4)=O)[C@@H](O)[C@@H](O)CO3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0103
PubChem CID
44258006

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 628.99
Topological Polar Surface Area 320.10
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 3.65
Molar Refractivity 183.98

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Created at
-
Updated at
23rd Dec 2021