Structure Database (LMSD)

H H HO H O OH
Common Name
Xidaosteroid B
Systematic Name
20R-hydroperoxy-23R-methyl-ergosta-5,16-diene-3β-ol
Synonyms
LM ID
LMST01031276
Formula
C29H48O3
Exact Mass
Calculate m/z
444.360345
Sum Composition
ST 29:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
PUPHBJYQXYGTPY-GHZBUWTKSA-N
InChi (Click to copy)
InChI=1S/C29H48O3/c1-18(2)20(4)19(3)17-29(7,32-31)26-11-10-24-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)6/h8,11,18-20,22-25,30-31H,9-10,12-17H2,1-7H3/t19-,20-,22+,23+,24+,25+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC=C([C@@](OO)(C)C[C@@H](C)[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rumphella (#1267119)
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
171121375

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 481.91
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.16
Molar Refractivity 131.96

Admin

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