Structure Database (LMSD)

H HO H H OH H
Common Name
20a-hydroxy cholesterol
Systematic Name
Synonyms
LM ID
LMST01010211
Formula
C27H46O2
Exact Mass
Calculate m/z
402.34978
Sum Composition
ST 27:1;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)
MCKLJFJEQRYRQT-MGNSQDQZSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@](C)(O)CCCC(C)C)CC[C@@]21[H])[H]

References

Other Databases

HMDB ID
HMDB0006283
PubChem CID
440711
PDB ID
HC2

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 441.16
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.08
Molar Refractivity 121.54

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Updated at
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