Structure Database (LMSD)

H HO H H OH H H H
Common Name
6alpha-hydroxycholestanol
Systematic Name
cholestan-3β,6α-diol
Synonyms
LM ID
LMST01010135
Formula
C27H48O2
Exact Mass
Calculate m/z
404.36543
Sum Composition
ST 27:0;O2
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)
PMWTYEQRXYIMND-XNZKQLDXSA-N
InChi (Click to copy)
InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@H](O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Subcellular organelle lipidomics in TLR-4-activated macrophages.,
J Lipid Res, 2010
Pubmed ID: 20574076

Other Databases

CHEBI ID
132620
PubChem CID
6367315
Cayman ID
25715

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 443.80
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.01
Molar Refractivity 121.49

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Updated at
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