Structure Database (LMSD)

Common Name
Rhaunoside F
Systematic Name
Nepetin-3'-O-β-D-glucopyranoside
Synonyms
LM ID
LMPK12113413
Formula
C22H22O12
Exact Mass
Calculate m/z
478.11113
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
Leuzea uniflora (#362646)
Magnoliopsida (#3398)
New Flavonoids and Turkesterone-2-O-Cinnamate from Leaves of Rhaponticum uniflorum,
Phytochem Anal, 2019

String Representations

InChiKey (Click to copy)
VYKCLUAGIMQEER-IWLDQSELSA-N
InChi (Click to copy)
InChI=1S/C22H22O12/c1-31-21-11(26)6-14-16(18(21)28)10(25)5-12(32-14)8-2-3-9(24)13(4-8)33-22-20(30)19(29)17(27)15(7-23)34-22/h2-6,15,17,19-20,22-24,26-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
SMILES (Click to copy)
O(C)C1C(=CC2=C(C=1O)C(C=C(O2)C1=CC=C(C(=C1)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)O)=O)O

Other Databases

PubChem CID
165341104

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 391.38
Topological Polar Surface Area 201.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.38
Molar Refractivity 117.02

Admin

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