Structure Database (LMSD)
Common Name
Isorhamnetin 3-(3'''-ferulylrobinobioside)
Systematic Name
Synonyms
- Quercetin 3'-methyl ether 3-(3'''-feruloylrhamnosyl)-(1->6)-galactoside
3D model of Isorhamnetin 3-(3'''-ferulylrobinobioside)
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
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
AFJSSOKKLPPJLD-AOFILRQSSA-N
InChi (Click to copy)
InChI=1S/C38H40O19/c1-15-28(44)35(56-26(43)9-5-16-4-7-19(40)22(10-16)50-2)33(49)37(53-15)52-14-25-29(45)31(47)32(48)38(55-25)57-36-30(46)27-21(42)12-18(39)13-24(27)54-34(36)17-6-8-20(41)23(11-17)51-3/h4-13,15,25,28-29,31-33,35,37-42,44-45,47-49H,14H2,1-3H3/b9-5+/t15-,25+,28-,29-,31-,32+,33+,35+,37+,38-/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](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](OC(/C=C/C5C=C(OC)C(O)=CC=5)=O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
6
Aromatic Rings
4
Rotatable Bonds
12
Van der Waals Molecular Volume
680.89
Topological Polar Surface Area
298.10
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
19
logP
4.64
Molar Refractivity
198.37
Admin
Created at
-
Updated at
11th Nov 2021