Structure Database (LMSD)

Common Name
25-acetate-nebrosteroid K
Systematic Name
Methyl 25-acetoxy-3β-hydroxy-cholest-5-en-19-oate
Synonyms
LM ID
LMST01010505
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]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia depressa (#668409)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

String Representations

InChiKey (Click to copy)
AMEZHYRXDPLSII-ZUSMDPLKSA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-19(8-7-15-28(3,4)35-20(2)31)24-11-12-25-23-10-9-21-18-22(32)13-17-30(21,27(33)34-6)26(23)14-16-29(24,25)5/h9,19,22-26,32H,7-8,10-18H2,1-6H3/t19-,22+,23+,24-,25+,26+,29-,30-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(OC(C)=O)(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C(=O)OC

Other Databases

PubChem CID
163107186

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 514.15
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.80
Molar Refractivity 137.43

Admin

Created at
11th Feb 2022
Updated at
11th Feb 2022