Structure Database (LMSD)

H HO H H O O H H
Common Name
5alpha,6alpha-24S,25-diepoxy-cholesterol
Systematic Name
5α,6α-24S,25-diepoxy-cholestan-3β-ol
Synonyms
  • 24,25-5,6 diepoxycholesterol
LM ID
LMST01010384
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
Sum Composition
ST 27:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
IUSLCYDEWITGFD-AISCQZDLSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H]3O[C@]43C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H]3O[C@@]3(C)C)CC[C@@]21[H])[H]

References

Other Databases

KEGG ID
C15633
CHEBI ID
79996
PubChem CID
10525982

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 427.87
Topological Polar Surface Area 45.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.16
Molar Refractivity 120.63

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Created at
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Updated at
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