Structure Database (LMSD)
Systematic Name
Ergosta-5,25-diene-3β,20,24S,28-tetrol
Synonyms
LM ID
LMST01031259
Formula
Exact Mass
Calculate m/z
446.33961
Sum Composition
Status
Active
3D model of
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)
New cytotoxic ergostane-type sterols from the Chinese soft coral Sinularia sp.,
Steroids, 2019
Steroids, 2019
Pubmed ID:
31202682
String Representations
InChiKey (Click to copy)
CZCNZAJJLQJYQR-CDZSUCCGSA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-18(2)28(32,17-29)15-14-27(5,31)24-9-8-22-21-7-6-19-16-20(30)10-12-25(19,3)23(21)11-13-26(22,24)4/h6,20-24,29-32H,1,7-17H2,2-5H3/t20-,21-,22-,23-,24-,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](O)(C)CC[C@@](O)(CO)C(C)=C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
473.40
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.90
Molar Refractivity
129.93
Admin
Created at
7th Feb 2022
Updated at
7th Feb 2022