Structure Database (LMSD)
Common Name
Withalongolide G
Systematic Name
5β,6β:22R,26-diepoxyergosta-4β,19,27-trihydroxy-24-ene-1,26-dione 3β-sulphate
Synonyms
- 2,3-dihydro-19-hydroxy-3beta-O-sulfate-withaferin A
LM ID
LMST01160073
Formula
Exact Mass
Calculate m/z
584.229137
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Withalongolide G
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)
COBSTJNYJHEYIM-WQWZRYHASA-N
InChi (Click to copy)
InChI=1S/C28H40O11S/c1-13-8-20(37-25(33)16(13)11-29)14(2)17-4-5-18-15-9-23-28(38-23)24(32)21(39-40(34,35)36)10-22(31)27(28,12-30)19(15)6-7-26(17,18)3/h14-15,17-21,23-24,29-30,32H,4-12H2,1-3H3,(H,34,35,36)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1
SMILES (Click to copy)
O1[C@@H]2C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@]5([H])CC(C)=C(CO)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@]3(C(C[C@H](OS(O)(=O)=O)[C@@H]([C@]132)O)=O)CO
References
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
6
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
526.08
Topological Polar Surface Area
182.26
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
11
logP
4.60
Molar Refractivity
141.22
Admin
Created at
6th Dec 2023
Updated at
6th Dec 2023