Structure Database (LMSD)
Systematic Name
4α,5α-epoxy-ergosta-1,7,24(28)-trien-3,6-dione-21-oic acid
Synonyms
LM ID
LMST01031342
Formula
Exact Mass
Calculate m/z
452.256275
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)
FGIZJQSFDGSGPY-GTGRXAKZSA-N
InChi (Click to copy)
InChI=1S/C28H36O5/c1-15(2)16(3)6-7-17(25(31)32)19-8-9-20-18-14-23(30)28-24(33-28)22(29)11-13-27(28,5)21(18)10-12-26(19,20)4/h11,13-15,17,19-21,24H,3,6-10,12H2,1-2,4-5H3,(H,31,32)/t17-,19-,20+,21?,24-,26-,27-,28-/m1/s1
SMILES (Click to copy)
C1=CC(=O)[C@H]2O[C@@]32C(=O)C=C2[C@]4([H])CC[C@]([H])([C@H](C(=O)O)CCC(=C)C(C)C)[C@@]4(C)CCC2[C@@]13C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Talaromyces adpressus
(#1974180)
Eurotiomycetes
(#147545)
Cytotoxic Ergosteroids from a Strain of the Fungus Talaromyces adpressus.,
J Nat Prod, 2023
J Nat Prod, 2023
Pubmed ID:
37676247
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
459.27
Topological Polar Surface Area
83.97
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
5.49
Molar Refractivity
125.35
Admin
Created at
10th Nov 2023
Updated at
10th Nov 2023