Structure Database (LMSD)

H H H H H HO HO
Common Name
19-hydroxycholesterol
Systematic Name
Cholest-5-en-3β,19-diol
Synonyms
LM ID
LMST01010274
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)
YRWIUNJQYGATHV-FTLVODPJSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(CO)[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

Other Databases

CHEBI ID
166800
PubChem CID
6453303
Cayman ID
15209

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 441.16
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.93
Molar Refractivity 121.47

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Created at
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Updated at
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