Structure Database (LMSD)
Common Name
Yalongsterol A
Systematic Name
5α,8α-epidioxy-24-methyl-cholesta-6,22E,24(28)-trien-3β-ol
Synonyms
LM ID
LMST01031272
Formula
Exact Mass
Calculate m/z
426.313395
Sum Composition
Status
Active
3D model of Yalongsterol A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Sinularia
(#2619369)
Anthozoa
(#6101)
A new 5α,8α-epidioxysterol with immunosuppressive activity from the South China Sea soft coral Sinularia sp.,
Nat Prod Res, 2020
Nat Prod Res, 2020
Pubmed ID:
30691285
String Representations
InChiKey (Click to copy)
PNIWIWBWOHFXPA-RKZXQCSRSA-N
InChi (Click to copy)
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18,20-24,29H,3,9-14,17H2,1-2,4-6H3/b8-7+/t20-,21+,22-,23-,24-,25-,26-,27-,28+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@H](C)/C=C/C(=C)C(C)C)CC[C@@]4([H])[C@@]43OO[C@]2(C=C4)C[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
6
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
445.81
Topological Polar Surface Area
42.83
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
7.25
Molar Refractivity
125.60
Admin
Created at
14th Feb 2022
Updated at
14th Feb 2022