Structure Database (LMSD)

Common Name
Suberoretisteroid C
Systematic Name
(3S,16S,20R,22R,24S)-16,24:20,24-diepoxycholest-5-ene-3,22,25-triol 3,22-diacetate
Synonyms
  • 3beta,22R-diacetoxy-16beta,24:20,24-diepoxychol-est-5-ene-3beta-ol
LM ID
LMST01010495
Formula
C31H46O7
Exact Mass
Calculate m/z
530.324355
Sum Composition
ST 31:5;O7
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)
LNXLZWZCLFUMSD-CDVGMKTNSA-N
InChi (Click to copy)
InChI=1S/C31H46O7/c1-17(32)35-20-10-12-28(5)19(14-20)8-9-21-22(28)11-13-29(6)23(21)15-24-26(29)30(7)25(36-18(2)33)16-31(37-24,38-30)27(3,4)34/h8,20-26,34H,9-16H2,1-7H3/t20-,21+,22-,23-,24-,25+,26-,28-,29-,30-,31-/m0/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)C)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
102209953

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 6
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 524.31
Topological Polar Surface Area 95.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 6.80
Molar Refractivity 142.76

Admin

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