Structure Database (LMSD)
Systematic Name
(22E,24R)-9α,15α-dihydroxyergosta-4,6,8(14),22-tetraen-3-one
Synonyms
LM ID
LMST01031193
Formula
Exact Mass
Calculate m/z
424.297745
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZYMLXUQIZWMDND-SMDPGSKESA-N
InChi (Click to copy)
InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)23-16-24(30)25-22-10-9-20-15-21(29)11-12-27(20,6)28(22,31)14-13-26(23,25)5/h7-10,15,17-19,23-24,30-31H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23+,24-,26+,27-,28+/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=CC3=C4[C@@H](O)C[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3(O)[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Talaromyces stipitatus
(#28564)
Eurotiomycetes
(#147545)
Five undescribed steroids from Talaromyces stipitatus and their cytotoxic activities against hepatoma cell lines.,
Phytochemistry, 2021
Phytochemistry, 2021
Pubmed ID:
34087503
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
456.69
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.12
Molar Refractivity
126.33
Admin
Created at
18th Jun 2021
Updated at
18th Jun 2021