Structure Database (LMSD)
Common Name
Eruberin B
Systematic Name
Synonyms
3D model of Eruberin B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WZHCAAJIMBUYAS-KXKATYLASA-N
InChi (Click to copy)
InChI=1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17+,18+,20+,21+,22-,23-,24+,25+,29-,30-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C)C2O[C@@H](C3C=CC(OC)=CC=3)C[C@H](O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
2
Rotatable Bonds
8
Van der Waals Molecular Volume
559.97
Topological Polar Surface Area
243.66
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
15
logP
1.66
Molar Refractivity
156.75
Admin
Created at
-
Updated at
15th Oct 2021