LIPID MAPS

Structure Database (LMSD)

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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

Classification

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

DOI: 10.1194/jlr.M008748

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]

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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