Structure Database (LMSD)

Systematic Name
22S-acetoxy-6β,19-epoxycholestan-3α,5α-diol
Synonyms
LM ID
LMST01010507
Formula
C29H48O5
Exact Mass
Calculate m/z
476.350175
Sum Composition
ST 29:2;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
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

String Representations

InChiKey (Click to copy)
OWPZHBWENMEHKL-PCKGOMEQSA-N
InChi (Click to copy)
InChI=1S/C29H48O5/c1-17(2)6-9-25(34-19(4)30)18(3)22-7-8-23-21-14-26-29(32)15-20(31)10-13-28(29,16-33-26)24(21)11-12-27(22,23)5/h17-18,20-26,31-32H,6-16H2,1-5H3/t18-,20+,21-,22+,23-,24-,25-,26+,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(C)C)[C@@]3(O)C[C@H](O)C1

Other Databases

PubChem CID
163112081

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 489.77
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.54
Molar Refractivity 133.46

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