Structure Database (LMSD)

Common Name
Suberoretisteroid B
Systematic Name
(3S,16S,20R,22R,24S)-16,24:20,24-diepoxycholest-5-ene-3,22,25-triol 22-acetate
Synonyms
  • 22R-acetoxy-16beta,24:20,24-diepoxychol-est-5-ene-3beta,25-diol
LM ID
LMST01010494
Formula
C29H44O6
Exact Mass
Calculate m/z
488.31379
Sum Composition
ST 29:4;O6
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
Subergorgia (#328235)
Anthozoa (#6101)
Suberoretisteroids A–E, Five New Uncommon Polyoxygenated Steroid 24-Ketals from the Hainan Gorgonian Suberogorgia reticulata,
Helv Chim Acta, 2005

String Representations

InChiKey (Click to copy)
PYGYDHKOAZZNKD-HAYBHOPZSA-N
InChi (Click to copy)
InChI=1S/C29H44O6/c1-16(30)33-23-15-29(25(2,3)32)34-22-14-21-19-8-7-17-13-18(31)9-11-26(17,4)20(19)10-12-27(21,5)24(22)28(23,6)35-29/h7,18-24,31-32H,8-15H2,1-6H3/t18-,19+,20-,21-,22-,23+,24-,26-,27-,28-,29-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])C[C@@H]5O[C@@]6(C(O)(C)C)C[C@@H](OC(=O)C)[C@](C)(O6)[C@@H]5[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
102209951

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 6
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 483.56
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 6.23
Molar Refractivity 133.22

Admin

Created at
8th Feb 2022
Updated at
8th Feb 2022