Structure Database (LMSD)
Common Name
Limocitrin 3-sophoroside
Systematic Name
Synonyms
3D model of Limocitrin 3-sophoroside
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)
XVMFKSYZWYZRFY-FKFRMDLYSA-N
InChi (Click to copy)
InChI=1S/C29H34O18/c1-41-13-5-9(3-4-10(13)32)23-26(19(37)16-11(33)6-12(34)24(42-2)25(16)45-23)46-29-27(21(39)18(36)15(8-31)44-29)47-28-22(40)20(38)17(35)14(7-30)43-28/h3-6,14-15,17-18,20-22,27-36,38-40H,7-8H2,1-2H3/t14-,15-,17-,18-,20+,21+,22-,27-,28+,29+/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
552.86
Topological Polar Surface Area
292.03
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
1.93
Molar Refractivity
159.25
Admin
Created at
-
Updated at
10th Dec 2021