Structure Database (LMSD)

O HO O OH OH OH O O HO O O HO HO HO HO
Common Name
Rhaunoside A
Systematic Name
6-hydroxyluteolin-7-O-(6''-O-caffeoyl)-β-D-glucopyranoside
Synonyms
LM ID
LMPK12113408
Formula
C30H26O15
Exact Mass
Calculate m/z
626.127175
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
ZPEKQJOFCHBRGO-UFYYKPKHSA-N
InChi (Click to copy)
InChI=1S/C30H26O15/c31-11-22-26(39)28(41)29(45-23(37)6-2-12-1-4-14(32)16(34)7-12)30(44-22)43-21-10-20-24(27(40)25(21)38)18(36)9-19(42-20)13-3-5-15(33)17(35)8-13/h1-10,22,26,28-35,38-41H,11H2/b6-2+/t22-,26-,28+,29-,30-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](OC2C(=C(C3=C(C=2)OC(=CC3=O)C2=CC=C(C(=C2)O)O)O)O)O[C@@H]([C@H]([C@@H]1O)O)CO)C(=O)/C=C/C1=CC(O)=C(O)C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhaponticum uniflorum (#362646)
Magnoliopsida (#3398)
New Flavonoids and Turkesterone-2-O-Cinnamate from Leaves of Rhaponticum uniflorum,
Phytochem Anal, 2019

Other Databases

PubChem CID
171117864

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 519.69
Topological Polar Surface Area 259.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 3.75
Molar Refractivity 154.81

Admin

Created at
6th Oct 2023
Updated at
6th Oct 2023