Structure Database (LMSD)
Common Name
Lobophysterol B
Systematic Name
20R-hydroperoxy,11α-acetoxy-23R-methyl-ergosta-16-en-3β,5α,6β-triol
Synonyms
LM ID
LMST01031220
Formula
Exact Mass
Calculate m/z
536.371305
Sum Composition
Status
Curated
3D model of Lobophysterol B
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 Lobophytum
(#2646099)
Anthozoa
(#6101)
Cytotoxic polyhydroxylated steroids from the South China Sea soft coral Lobophytum sp.,
Steroids, 2019
Steroids, 2019
Pubmed ID:
30513321
String Representations
InChiKey (Click to copy)
SWMBHALXDJPJLQ-LBQXSUQCSA-N
InChi (Click to copy)
InChI=1S/C31H52O7/c1-17(2)19(4)18(3)14-30(8,38-36)25-10-9-23-22-13-26(34)31(35)15-21(33)11-12-29(31,7)27(22)24(37-20(5)32)16-28(23,25)6/h10,17-19,21-24,26-27,33-36H,9,11-16H2,1-8H3/t18-,19-,21+,22+,23+,24-,26-,27-,28+,29-,30-,31+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C[C@@]3([H])[C@]4([H])CC=C([C@@](OO)(C)C[C@@H](C)[C@H](C)C(C)C)[C@@]4(C)C[C@@H](OC(C)=O)[C@]3([H])[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
4
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
551.67
Topological Polar Surface Area
116.45
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
6.72
Molar Refractivity
147.31
Admin
Created at
25th Oct 2021
Updated at
25th Oct 2021