Structure Database (LMSD)

Common Name
Cathasterone
Systematic Name
6-oxo-campestan-3β,22S-diol
Synonyms
LM ID
LMST01030132
Status
Active
Exact Mass
Calculate m/z
432.360345
Formula
C28H48O3
Abbrev
ST 28:1;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
JSVPGVHCEQDJCZ-VGEHDTSWSA-N
InChi (Click to copy)
InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC(=O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)C[C@@H](C)C(C)C)CC[C@@]21[H])[H]

References

Other Databases

CHEBI ID
23057
PubChem CID
15341086

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 467.25
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.44
Molar Refractivity 126.43

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Created at
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Updated at
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