Structure Database (LMSD)

Common Name
Rhaunoside D
Systematic Name
nepetin-7-O-(6''-O-caffeoyl)-β-D-glucopyranoside
Synonyms
LM ID
LMPK12113411
Formula
C31H28O15
Exact Mass
Calculate m/z
640.142825
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)
BYKCJBDLURMTMQ-WJWVSGKVSA-N
InChi (Click to copy)
InChI=1S/C31H28O15/c1-42-30-22(11-21-25(27(30)39)19(36)10-20(44-21)14-4-6-16(33)18(35)9-14)45-31-29(41)28(40)26(38)23(46-31)12-43-24(37)7-3-13-2-5-15(32)17(34)8-13/h2-11,23,26,28-29,31-35,38-41H,12H2,1H3/b7-3+/t23-,26-,28+,29-,31-/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)OC)O[C@@H]([C@H]([C@@H]1O)O)COC(=O)/C=C/C1C=C(O)C(O)=CC=1

Other Databases

PubChem CID
171117867

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 536.99
Topological Polar Surface Area 248.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 4.06
Molar Refractivity 159.70

Admin

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