Structure Database (LMSD)
Systematic Name
(22E,24R)-6β-methoxy-9α,11α-epoxyergosta-7,22-diene-3β,5α-diol
Synonyms
LM ID
LMST01031339
Formula
Exact Mass
Calculate m/z
458.33961
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
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
String Representations
InChiKey (Click to copy)
FERGOJNRXIABCP-PBFVRZMNSA-N
InChi (Click to copy)
InChI=1S/C29H46O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-14-24(32-7)28(31)15-20(30)12-13-27(28,6)29(23)25(33-29)16-26(21,22)5/h8-9,14,17-22,24-25,30-31H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,22-,24+,25+,26+,27-,28-,29-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](OC)C=C3[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]34[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
478.34
Topological Polar Surface Area
62.22
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.71
Molar Refractivity
133.20
Admin
Created at
10th Nov 2023
Updated at
10th Nov 2023