Structure Database (LMSD)

Systematic Name
5α-cholestan-3α,12α,16α-triol
Synonyms
LM ID
LMST01010335
Formula
C27H48O3
Exact Mass
Calculate m/z
420.360345
Sum Composition
ST 27:0;O3
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

Reference
Marine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268

String Representations

InChiKey (Click to copy)
UYOSSIFSBNNKRC-XJZYBRFWSA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)25-23(29)14-22-20-10-9-18-13-19(28)11-12-26(18,4)21(20)15-24(30)27(22,25)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)[C@H](O)C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
187433
PubChem CID
25195167

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 452.59
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.27
Molar Refractivity 123.39

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Updated at
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