Structure Database (LMSD)
Common Name
Isorhamnetin 3-(2G-apiosylrutinoside)
Systematic Name
3-[(2-O-D-Apio-β-D-furanosyl-6-O-α-L-rhamnopyranosyl-β-D-glucopyranosyl)oxy]-3'-methoxy-4',5,7-trihydroxyflavone
Synonyms
3D model of Isorhamnetin 3-(2G-apiosylrutinoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Chenopodium pallidicaule
(#882375)
Magnoliopsida
(#3398)
Studies on the Constituents of Chenopodium pallidicaule (Canihua) Seeds. Isolation and Characterization of Two New Flavonol Glycosides,
J Agric Food Chem, 1995
J Agric Food Chem, 1995
DOI:
10.1021/jf00056a012
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
IMRLHOSTHAEDEL-GYJUOMRLSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-11-20(38)23(41)25(43)30(49-11)47-8-18-21(39)24(42)28(53-32-29(44)33(45,9-34)10-48-32)31(51-18)52-27-22(40)19-15(37)6-13(35)7-17(19)50-26(27)12-3-4-14(36)16(5-12)46-2/h3-7,11,18,20-21,23-25,28-32,34-39,41-45H,8-10H2,1-2H3/t11-,18+,20-,21+,23+,24-,25+,28+,29-,30+,31-,32-,33+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](CO)(O)CO4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
6
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
627.28
Topological Polar Surface Area
323.56
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
20
logP
2.56
Molar Refractivity
179.97
Admin
Created at
-
Updated at
17th Jun 2024