Structure Database (LMSD)

O HO H H H OH O H O OH
Systematic Name
22S-acetoxy-6β,19-epoxycholestan-3α,5α,25-triol
Synonyms
LM ID
LMST01010508
Formula
C29H48O6
Exact Mass
Calculate m/z
492.34509
Sum Composition
ST 29:2;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
PVEQNWMWSVQBPG-LHNGVHPFSA-N
InChi (Click to copy)
InChI=1S/C29H48O6/c1-17(24(35-18(2)30)10-11-26(3,4)32)21-6-7-22-20-14-25-29(33)15-19(31)8-13-28(29,16-34-25)23(20)9-12-27(21,22)5/h17,19-25,31-33H,6-16H2,1-5H3/t17-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-/m0/s1
SMILES (Click to copy)
C1[C@]23CO[C@H](C[C@@]4([H])[C@]5([H])CC[C@@]([H])([C@@]5(C)CC[C@@]42[H])[C@H](C)[C@@H](OC(C)=O)CCC(O)(C)C)[C@@]3(O)C[C@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pinnigorgia (#308461)
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

Other Databases

PubChem CID
163112429

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 498.56
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.95
Molar Refractivity 135.43

Admin

Created at
14th Feb 2022
Updated at
14th Feb 2022