Structure Database (LMSD)

HO H OH OH H H H H
Common Name
25,27-dihydroxycholesterol
Systematic Name
cholest-5-en-3β,25,26-triol
Synonyms
LM ID
LMST01010131
Formula
C27H46O3
Exact Mass
Calculate m/z
418.344695
Sum Composition
ST 27:1;O3
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)
WYLBDLGJLBJKSV-GHMQSXNDSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-18(6-5-13-25(2,30)17-28)22-9-10-23-21-8-7-19-16-20(29)11-14-26(19,3)24(21)12-15-27(22,23)4/h7,18,20-24,28-30H,5-6,8-17H2,1-4H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC=C3C[C@@H](O)CC[C@@]3([C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(O)(C)CO)CC[C@@]21[H])C

References

Other Databases

PubChem CID
57225609

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 449.95
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.33
Molar Refractivity 123.44

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Created at
-
Updated at
22nd Feb 2021