Structure Database (LMSD)

Common Name
Sinulasterol E
Systematic Name
18-acetoxy-24-methylene-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01031309
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360345
Sum Composition
ST 30:3;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
Sinularia depressa (#668409)
Anthozoa (#6101)
Sinulasterols D-G, four new antibacterial steroids from the South China sea soft coral Sinularia depressa,
Steroids, 2023
Pubmed ID: 36642107

String Representations

InChiKey (Click to copy)
FEKXYZSPYNRTTC-ONFBUXORSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-19(2)20(3)7-8-21(4)26-11-12-28-25-10-9-23-17-24(32)13-15-29(23,6)27(25)14-16-30(26,28)18-33-22(5)31/h9,19,21,24-28,32H,3,7-8,10-18H2,1-2,4-6H3/t21-,24+,25-,26-,27+,28+,29+,30+/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(COC(=O)C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
171116453

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 496.57
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.67
Molar Refractivity 135.54

Admin

Created at
20th Jan 2023
Updated at
27th Apr 2023