Structure Database (LMSD)

Common Name
5alpha,6beta-dihydroxycholestanol
Systematic Name
cholestane-3β,5α,6β-triol
Synonyms
LM ID
LMST01010052
Status
Active
Exact Mass
Calculate m/z
420.360345
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
YMMFNKXZULYSOQ-RUXQDQFYSA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
Cayman ID

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 6.41
Molar Refractivity 123.46

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Created at
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Updated at
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