Structure Database (LMSD)

Systematic Name
(22E,24R)-3β-methoxy-9α-hydroxyergosta-4,6,8(14),22-tetraene-15-one
Synonyms
LM ID
LMST01031344
Formula
C29H42O3
Exact Mass
Calculate m/z
438.313395
Sum Composition
ST 29:5;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

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
Pubmed ID: 37676247

String Representations

InChiKey (Click to copy)
OQKBQUIRMLQUCD-VZDWQWMVSA-N
InChi (Click to copy)
InChI=1S/C29H42O3/c1-18(2)19(3)8-9-20(4)24-17-25(30)26-23-11-10-21-16-22(32-7)12-13-28(21,6)29(23,31)15-14-27(24,26)5/h8-11,16,18-20,22,24,31H,12-15,17H2,1-7H3/b9-8+/t19-,20+,22-,24+,27+,28-,29+/m0/s1
SMILES (Click to copy)
C1C[C@H](OC)C=C2C=CC3=C4C(=O)C[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3(O)[C@@]12C

Other Databases

PubChem CID
171117817

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 473.99
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.77
Molar Refractivity 131.12

Admin

Created at
10th Nov 2023
Updated at
10th Nov 2023