Structure Database (LMSD)

Common Name
Epicholesterol
Systematic Name
cholest-5-en-3α-ol
Synonyms
  • 3alpha-Cholesterol
LM ID
LMST01010081
Status
Active
Exact Mass
Calculate m/z
386.354865
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)
HVYWMOMLDIMFJA-VEIPTCAHSA-N
InChi (Click to copy)
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,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])CC=C2C[C@H](O)C1

References

Reference
Studies on Sterols. V. epi-Cholesterol
J Am Chem Soc 1936
DOI: 10.1021/ja01294a027

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Studies on Sterols. V. epi-Cholesterol,
J Am Chem Soc, 1936

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 432.37
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.68
Molar Refractivity 119.56

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Created at
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Updated at
7th Jan 2021