Structure Database (LMSD)

Common Name
Sinulasterol B
Systematic Name
18-acetoxy-24-methylene-7α-hydroperoxy-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01031238
Formula
C30H48O5
Exact Mass
Calculate m/z
488.350175
Sum Composition
ST 30:3;O5
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
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)
LWGBQUZNNQFQST-NMRFEUGXSA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-18(2)19(3)7-8-20(4)24-9-10-26-28-25(12-14-30(24,26)17-34-21(5)31)29(6)13-11-23(32)15-22(29)16-27(28)35-33/h16,18,20,23-28,32-33H,3,7-15,17H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27-,28-,29+,30+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=C[C@@H](OO)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(COC(=O)C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171121120

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 514.15
Topological Polar Surface Area 75.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 7.59
Molar Refractivity 138.80

Admin

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