Structure Database (LMSD)

Common Name
Isocyathisterol
Systematic Name
8β-hydroxyergosta-4,6,22-triene-3-one
Synonyms
LM ID
LMST01031372
Formula
C28H42O2
Exact Mass
Calculate m/z
410.318481
Sum Composition
ST 28:4;O2
Status
Curated
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
Aspergillus ustus (#40382)
Eurotiomycetes (#147545)
Ergosteroid derivatives from an algicolous strain of Aspergillus ustus.,
Nat Prod Res, 2014
Pubmed ID: 24896666

String Representations

InChiKey (Click to copy)
UVNYUMXKLUCIGN-CMLOMSQHSA-N
InChi (Click to copy)
InChI=1S/C28H42O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-27(23,6)15-13-25-26(5)14-12-22(29)17-21(26)11-16-28(24,25)30/h7-8,11,16-20,23-25,30H,9-10,12-15H2,1-6H3/b8-7+/t19-,20+,23+,24+,25+,26-,27+,28+/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=C[C@@]3(O)[C@@]4(CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C)[H]

Other Databases

PubChem CID
132849744

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 450.54
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.80
Molar Refractivity 124.38

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Created at
31st Mar 2025
Updated at
31st Mar 2025