Structure Database (LMSD)

Common Name
Sinulasterol A
Systematic Name
18-oxo-24-methylene-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01031237
Formula
C28H44O2
Exact Mass
Calculate m/z
412.33413
Sum Composition
ST 28:3;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
Sinularia depressa (#668409)
Anthozoa (#6101)
Sinulasterols A-C, three new bioactive oxygenated steroids from the South China Sea soft coral Sinularia depressa.,
Steroids, 2020
Pubmed ID: 32068075

String Representations

InChiKey (Click to copy)
CKNUABYSDLBYCI-RWDDWGKHSA-N
InChi (Click to copy)
InChI=1S/C28H44O2/c1-18(2)19(3)6-7-20(4)24-10-11-26-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)17-29/h8,17-18,20,22-26,30H,3,6-7,9-16H2,1-2,4-5H3/t20-,22+,23-,24-,25+,26+,27+,28+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C=O)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171121119

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 453.18
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.02
Molar Refractivity 124.48

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Created at
6th Feb 2022
Updated at
6th Feb 2022