Structure Database (LMSD)
Common Name
Isoorientin 4'-O-glucoside-2''-(4-glucosylcaffeate)
Systematic Name
Synonyms
3D model of Isoorientin 4'-O-glucoside-2''-(4-glucosylcaffeate)
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)
CKZPTYSVTXQMIY-DFDRSQKDSA-N
InChi (Click to copy)
InChI=1S/C42H46O24/c43-11-24-32(53)36(57)40(66-27(50)6-2-14-1-4-20(16(46)7-14)62-41-37(58)34(55)30(51)25(12-44)64-41)39(61-24)29-19(49)10-23-28(33(29)54)18(48)9-22(60-23)15-3-5-21(17(47)8-15)63-42-38(59)35(56)31(52)26(13-45)65-42/h1-10,24-26,30-32,34-47,49,51-59H,11-13H2/b6-2+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42-/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O)C2C(=O)C=C(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=3)OC=2C=C1O)C(/C=C/C1C=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C=1)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
7
Aromatic Rings
4
Rotatable Bonds
13
Van der Waals Molecular Volume
781.68
Topological Polar Surface Area
412.32
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
24
logP
2.18
Molar Refractivity
224.18
Admin
Created at
-
Updated at
3rd Nov 2021