Structure Database (LMSD)

Systematic Name
(22E,24R)-ergosta-4,6,8(14),22-tetraen-3,15-dione
Synonyms
LM ID
LMST01031194
Formula
C28H38O2
Exact Mass
Calculate m/z
406.28718
Sum Composition
ST 28:6;O2
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 stipitatus (#28564)
Eurotiomycetes (#147545)
Five undescribed steroids from Talaromyces stipitatus and their cytotoxic activities against hepatoma cell lines.,
Phytochemistry, 2021
Pubmed ID: 34087503

String Representations

InChiKey (Click to copy)
GQXHQDCLIABAJK-FYQXRWMHSA-N
InChi (Click to copy)
InChI=1S/C28H38O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-24H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23-,24+,27-,28+/m0/s1
SMILES (Click to copy)
C1CC(=O)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([H])[C@@]12C

Other Databases

PubChem CID
24179452

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 445.26
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 6.64
Molar Refractivity 122.85

Admin

Created at
18th Jun 2021
Updated at
18th Jun 2021